[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C15H19ClN2O4S — CID 7939772

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(N)=O
InChIInChI=1S/C15H19ClN2O4S/c1-9(13(17)19)22-15(21)12(7-8-23-2)18-14(20)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H2,17,19)(H,18,20)/t9-,12+/m1/s1
InChIKeyLSSVRRVWBXBJLO-SKDRFNHKSA-N
MW358.85 g/mol
LogP1.61
Rot. Bonds8

About [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7939772) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7939772
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(N)=O
InChIInChI=1S/C15H19ClN2O4S/c1-9(13(17)19)22-15(21)12(7-8-23-2)18-14(20)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H2,17,19)(H,18,20)/t9-,12+/m1/s1
InChIKeyLSSVRRVWBXBJLO-SKDRFNHKSA-N
XLogP1.61
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3994414
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982727
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 41044446
[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982800
[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 25409160
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906627
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 7939772) is [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is LSSVRRVWBXBJLO-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-9(13(17)19)22-15(21)12(7-8-23-2)18-14(20)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H2,17,19)(H,18,20)/t9-,12+/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 358.85 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7939772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).