ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate

C15H20N2O4 — CID 97334636

IUPACethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate
SMILESCCOC(=O)C[C@H](C)NC(=O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C15H20N2O4/c1-4-21-13(18)9-11(3)16-14(19)15(20)17-12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3,(H,16,19)(H,17,20)/t11-/m0/s1
InChIKeyGKMBESAOZUUIFN-NSHDSACASA-N
MW292.34 g/mol
LogP1.39
Rot. Bonds5

About ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate

ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate (PubChem CID 97334636) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate
PubChem CID97334636
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate
SMILESCCOC(=O)C[C@H](C)NC(=O)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C15H20N2O4/c1-4-21-13(18)9-11(3)16-14(19)15(20)17-12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3,(H,16,19)(H,17,20)/t11-/m0/s1
InChIKeyGKMBESAOZUUIFN-NSHDSACASA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(1-methoxypropan-2-yl)-N-(3-methylphenyl)oxamide
CID 44996313
N-(4-ethoxyphenyl)-N'-(3-methylphenyl)oxamide
CID 44996305
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
ethyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]acetate
CID 47406124
N'-butan-2-yl-N-(3-methoxyphenyl)oxamide
CID 44999404
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
ethyl N-[(3-methylphenyl)carbamoyl]carbamate
CID 59576587
N-(3-hydroxyphenyl)-N'-(3-methylphenyl)oxamide
CID 10445826
N-(3-acetamidophenyl)-N'-[1-(2-ethoxy-5-methylphenyl)ethyl]oxamide
CID 108510568
3-hydroxy-N-(3-methylphenyl)butanamide
CID 16769880
2-[[(2S)-butan-2-yl]amino]-N-(3-methylphenyl)acetamide
CID 2386923
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate?
The IUPAC name of ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate (CID 97334636) is ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate.
What is the SMILES notation for ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate?
The canonical SMILES for ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate is CCOC(=O)C[C@H](C)NC(=O)C(=O)Nc1cccc(C)c1.
What is the InChIKey of ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate?
The InChIKey is GKMBESAOZUUIFN-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-21-13(18)9-11(3)16-14(19)15(20)17-12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3,(H,16,19)(H,17,20)/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate?
ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate has a molecular weight of 292.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate is sourced from PubChem (CID 97334636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).