(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid

C14H18N2O4S — CID 107821505

IUPAC(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(CSCC(=O)N[C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c1-9-2-4-10(5-3-9)7-21-8-13(18)16-11(14(19)20)6-12(15)17/h2-5,11H,6-8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeySIIUNIWPRBFCMI-LLVKDONJSA-N
MW310.38 g/mol
LogP0.67
Rot. Bonds8

About (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 107821505) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
PubChem CID107821505
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(CSCC(=O)N[C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c1-9-2-4-10(5-3-9)7-21-8-13(18)16-11(14(19)20)6-12(15)17/h2-5,11H,6-8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeySIIUNIWPRBFCMI-LLVKDONJSA-N
XLogP0.67
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
CID 78910243
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 43407112
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
(2S)-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-2-phenylacetamide
CID 42377293
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
2-[(4-methylphenyl)methylsulfanyl]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 28633748
(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821452

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid (CID 107821505) is (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid is Cc1ccc(CSCC(=O)N[C@H](CC(N)=O)C(=O)O)cc1.
What is the InChIKey of (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is SIIUNIWPRBFCMI-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-2-4-10(5-3-9)7-21-8-13(18)16-11(14(19)20)6-12(15)17/h2-5,11H,6-8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 310.38 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107821505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).