(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C26H31NO6S — CID 14506226

IUPAC(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCSCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H31NO6S/c1-26(2,3)33-25(31)27-22(24(29)30)12-14-34-15-13-23(28)32-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21-22H,12-16H2,1-3H3,(H,27,31)(H,29,30)/t22-/m0/s1
InChIKeyXYLNLQZUCNRUSH-QFIPXVFZSA-N
MW485.60 g/mol
LogP4.83
Rot. Bonds10

About (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 14506226) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID14506226
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Name(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCSCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H31NO6S/c1-26(2,3)33-25(31)27-22(24(29)30)12-14-34-15-13-23(28)32-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21-22H,12-16H2,1-3H3,(H,27,31)(H,29,30)/t22-/m0/s1
InChIKeyXYLNLQZUCNRUSH-QFIPXVFZSA-N
XLogP4.83
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
2-amino-5-(9H-fluoren-9-ylmethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 71307548
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(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
(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118247237
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
(2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid
CID 51031698
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-5-methylhexanoic acid
CID 103033871
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 14506226) is (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CCSCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is XYLNLQZUCNRUSH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-26(2,3)33-25(31)27-22(24(29)30)12-14-34-15-13-23(28)32-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21-22H,12-16H2,1-3H3,(H,27,31)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 485.60 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 14506226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).