methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate

C15H20N2O4 — CID 663581

IUPACmethyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(C)C
InChIInChI=1S/C15H20N2O4/c1-9(2)13(14(19)21-4)17-15(20)16-12-7-5-11(6-8-12)10(3)18/h5-9,13H,1-4H3,(H2,16,17,20)/t13-/m0/s1
InChIKeySASYGBUXVXJFAV-ZDUSSCGKSA-N
MW292.34 g/mol
LogP2.21
Rot. Bonds5

About methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate (PubChem CID 663581) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
PubChem CID663581
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(C)C
InChIInChI=1S/C15H20N2O4/c1-9(2)13(14(19)21-4)17-15(20)16-12-7-5-11(6-8-12)10(3)18/h5-9,13H,1-4H3,(H2,16,17,20)/t13-/m0/s1
InChIKeySASYGBUXVXJFAV-ZDUSSCGKSA-N
XLogP2.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanamide
CID 103951096
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617307
methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
CID 4680673
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
CID 2022302
methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
CID 163085478
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61185994

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate (CID 663581) is methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate?
The InChIKey is SASYGBUXVXJFAV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(2)13(14(19)21-4)17-15(20)16-12-7-5-11(6-8-12)10(3)18/h5-9,13H,1-4H3,(H2,16,17,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate has a molecular weight of 292.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 663581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).