(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C33H44N4O9S2 — CID 11377525

IUPAC(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C33H44N4O9S2/c1-32(2,3)45-30(42)36-25(18-47-48-19-26(28(39)40)37-31(43)46-33(4,5)6)27(38)34-15-16-35-29(41)44-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,24-26H,15-19H2,1-6H3,(H,34,38)(H,35,41)(H,36,42)(H,37,43)(H,39,40)/t25-,26-/m0/s1
InChIKeyJZCMQGFTWUHEOF-UIOOFZCWSA-N
MW704.87 g/mol
LogP4.89
Rot. Bonds14

About (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11377525) has the molecular formula C33H44N4O9S2 and a molecular weight of 704.87 g/mol. Its IUPAC name is (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11377525
Molecular FormulaC33H44N4O9S2
Molecular Weight704.87 g/mol
Exact Mass704.25
IUPAC Name(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C33H44N4O9S2/c1-32(2,3)45-30(42)36-25(18-47-48-19-26(28(39)40)37-31(43)46-33(4,5)6)27(38)34-15-16-35-29(41)44-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,24-26H,15-19H2,1-6H3,(H,34,38)(H,35,41)(H,36,42)(H,37,43)(H,39,40)/t25-,26-/m0/s1
InChIKeyJZCMQGFTWUHEOF-UIOOFZCWSA-N
XLogP4.89
TPSA181.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.87
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
CID 56845307
(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118247237
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
CID 155821822
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoylamino]propanoic acid
CID 138611833
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
(4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 58671512
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid
CID 177277679
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid
CID 138611797
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14506226

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11377525) is (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JZCMQGFTWUHEOF-UIOOFZCWSA-N. The full InChI is InChI=1S/C33H44N4O9S2/c1-32(2,3)45-30(42)36-25(18-47-48-19-26(28(39)40)37-31(43)46-33(4,5)6)27(38)34-15-16-35-29(41)44-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,24-26H,15-19H2,1-6H3,(H,34,38)(H,35,41)(H,36,42)(H,37,43)(H,39,40)/t25-,26-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 704.87 g/mol, XLogP of 4.89, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11377525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).