(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C27H35N3O6 — CID 118247237

IUPAC(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H35N3O6/c1-27(2,3)36-26(34)30-23(24(31)32)13-8-14-28-15-16-29-25(33)35-17-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,22-23,28H,8,13-17H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)/t23-/m0/s1
InChIKeyGYNVXVATJJKZST-QHCPKHFHSA-N
MW497.59 g/mol
LogP3.87
Rot. Bonds11

About (2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 118247237) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is (2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID118247237
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H35N3O6/c1-27(2,3)36-26(34)30-23(24(31)32)13-8-14-28-15-16-29-25(33)35-17-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,22-23,28H,8,13-17H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)/t23-/m0/s1
InChIKeyGYNVXVATJJKZST-QHCPKHFHSA-N
XLogP3.87
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
(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
dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131729184
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 171541580
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171639994
tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate
CID 170915432
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 118247237) is (2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCNCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is GYNVXVATJJKZST-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-27(2,3)36-26(34)30-23(24(31)32)13-8-14-28-15-16-29-25(33)35-17-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,22-23,28H,8,13-17H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 497.59 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 118247237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).