(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid

C23H25NO5S2 — CID 88695667

IUPAC(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(CSC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H25NO5S2/c1-2-3-14-18(21(26)27)24-20(25)19(31-23(29)17-12-8-5-9-13-17)15-30-22(28)16-10-6-4-7-11-16/h4-13,18-19H,2-3,14-15H2,1H3,(H,24,25)(H,26,27)/t18-,19?/m0/s1
InChIKeyZQPMGXYFDNHRSU-OYKVQYDMSA-N
MW459.59 g/mol
LogP4.26
Rot. Bonds11

About (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid

(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid (PubChem CID 88695667) has the molecular formula C23H25NO5S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid
PubChem CID88695667
Molecular FormulaC23H25NO5S2
Molecular Weight459.59 g/mol
Exact Mass459.12
IUPAC Name(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(CSC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C23H25NO5S2/c1-2-3-14-18(21(26)27)24-20(25)19(31-23(29)17-12-8-5-9-13-17)15-30-22(28)16-10-6-4-7-11-16/h4-13,18-19H,2-3,14-15H2,1H3,(H,24,25)(H,26,27)/t18-,19?/m0/s1
InChIKeyZQPMGXYFDNHRSU-OYKVQYDMSA-N
XLogP4.26
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid
CID 13322382
(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
CID 54176724
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid
CID 18596168
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid
CID 18596167
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 107144006
(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
CID 107147010
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid
CID 57185287
(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
CID 107145410
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid (CID 88695667) is (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)C(CSC(=O)c1ccccc1)SC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid?
The InChIKey is ZQPMGXYFDNHRSU-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H25NO5S2/c1-2-3-14-18(21(26)27)24-20(25)19(31-23(29)17-12-8-5-9-13-17)15-30-22(28)16-10-6-4-7-11-16/h4-13,18-19H,2-3,14-15H2,1H3,(H,24,25)(H,26,27)/t18-,19?/m0/s1.
What are the key properties of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid?
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid has a molecular weight of 459.59 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 88695667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).