(2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate

C16H21N2O4S- — CID 7745822

IUPAC(2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)[O-])C(C)C
InChIInChI=1S/C16H22N2O4S/c1-9(2)13(15(20)17-12(8-23)16(21)22)18-14(19)11-7-5-4-6-10(11)3/h4-7,9,12-13,23H,8H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/p-1/t12-,13-/m0/s1
InChIKeyPJYNOKCPLDSATB-STQMWFEESA-M
MW337.42 g/mol
LogP-0.09
Rot. Bonds7

About (2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate

(2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate (PubChem CID 7745822) has the molecular formula C16H21N2O4S- and a molecular weight of 337.42 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate
PubChem CID7745822
Molecular FormulaC16H21N2O4S-
Molecular Weight337.42 g/mol
Exact Mass337.12
IUPAC Name(2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)[O-])C(C)C
InChIInChI=1S/C16H22N2O4S/c1-9(2)13(15(20)17-12(8-23)16(21)22)18-14(19)11-7-5-4-6-10(11)3/h4-7,9,12-13,23H,8H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/p-1/t12-,13-/m0/s1
InChIKeyPJYNOKCPLDSATB-STQMWFEESA-M
XLogP-0.09
TPSA98.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.09
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

N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 99845714
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
2-methyl-N-[3-methyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]benzamide
CID 78774636
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 119614272
N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51709372
N-[1-[bis(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51163016
2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide
CID 30157647
N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51937950
2-methyl-N-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide
CID 43011329
N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 84952247
2-methyl-N-[(2S)-3-methyl-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]benzamide
CID 34763220

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate?
The IUPAC name of (2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate (CID 7745822) is (2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for (2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for (2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate is Cc1ccccc1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)[O-])C(C)C.
What is the InChIKey of (2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate?
The InChIKey is PJYNOKCPLDSATB-STQMWFEESA-M. The full InChI is InChI=1S/C16H22N2O4S/c1-9(2)13(15(20)17-12(8-23)16(21)22)18-14(19)11-7-5-4-6-10(11)3/h4-7,9,12-13,23H,8H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/p-1/t12-,13-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate?
(2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate has a molecular weight of 337.42 g/mol, XLogP of -0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 7745822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).