[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate

C16H21ClN2O4S — CID 7821289

IUPAC[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)[C@H](C)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O4S/c1-4-10(2)18-16(22)19-14(20)9-23-15(21)11(3)24-13-7-5-12(17)6-8-13/h5-8,10-11H,4,9H2,1-3H3,(H2,18,19,20,22)/t10-,11+/m1/s1
InChIKeyZYHNKJSDUOXYLH-MNOVXSKESA-N
MW372.87 g/mol
LogP2.99
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7821289) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7821289
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)[C@H](C)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O4S/c1-4-10(2)18-16(22)19-14(20)9-23-15(21)11(3)24-13-7-5-12(17)6-8-13/h5-8,10-11H,4,9H2,1-3H3,(H2,18,19,20,22)/t10-,11+/m1/s1
InChIKeyZYHNKJSDUOXYLH-MNOVXSKESA-N
XLogP2.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate with MolForge

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Related Compounds

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806754
N-[[(2S)-butan-2-yl]carbamoyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 7816591
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841930
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chlorobenzoate
CID 7775896
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821261
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821142
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834280
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806441
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806440
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821284
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821280

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate (CID 7821289) is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate is CC[C@@H](C)NC(=O)NC(=O)COC(=O)[C@H](C)Sc1ccc(Cl)cc1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is ZYHNKJSDUOXYLH-MNOVXSKESA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-4-10(2)18-16(22)19-14(20)9-23-15(21)11(3)24-13-7-5-12(17)6-8-13/h5-8,10-11H,4,9H2,1-3H3,(H2,18,19,20,22)/t10-,11+/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 372.87 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7821289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).