(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid

C20H20N2O3S2 — CID 139677512

IUPAC(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1nc2ccccc2s1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C20H20N2O3S2/c23-19(14(12-26)10-13-6-2-1-3-7-13)22-16(20(24)25)11-18-21-15-8-4-5-9-17(15)27-18/h1-9,14,16,26H,10-12H2,(H,22,23)(H,24,25)/t14-,16+/m1/s1
InChIKeyQPIHJVWVOAQBNH-ZBFHGGJFSA-N
MW400.53 g/mol
LogP3.20
Rot. Bonds8

About (2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid

(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 139677512) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID139677512
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1nc2ccccc2s1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C20H20N2O3S2/c23-19(14(12-26)10-13-6-2-1-3-7-13)22-16(20(24)25)11-18-21-15-8-4-5-9-17(15)27-18/h1-9,14,16,26H,10-12H2,(H,22,23)(H,24,25)/t14-,16+/m1/s1
InChIKeyQPIHJVWVOAQBNH-ZBFHGGJFSA-N
XLogP3.20
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 54263811
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
CID 58470418
4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
CID 104680893
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55936649
N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 38135256
N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119900503

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 139677512) is (2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid is O=C(N[C@@H](Cc1nc2ccccc2s1)C(=O)O)[C@@H](CS)Cc1ccccc1.
What is the InChIKey of (2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is QPIHJVWVOAQBNH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c23-19(14(12-26)10-13-6-2-1-3-7-13)22-16(20(24)25)11-18-21-15-8-4-5-9-17(15)27-18/h1-9,14,16,26H,10-12H2,(H,22,23)(H,24,25)/t14-,16+/m1/s1.
What are the key properties of (2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 400.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 139677512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).