methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate

C16H21NO3 — CID 124822180

IUPACmethyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@H]1C[C@H]1C)c1ccc(C)cc1
InChIInChI=1S/C16H21NO3/c1-10-4-6-12(7-5-10)14(9-15(18)20-3)17-16(19)13-8-11(13)2/h4-7,11,13-14H,8-9H2,1-3H3,(H,17,19)/t11-,13+,14+/m1/s1
InChIKeyRRCFMHXRIJPMDF-XBFCOCLRSA-N
MW275.35 g/mol
LogP2.37
Rot. Bonds5

About methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate

methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 124822180) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID124822180
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@H]1C[C@H]1C)c1ccc(C)cc1
InChIInChI=1S/C16H21NO3/c1-10-4-6-12(7-5-10)14(9-15(18)20-3)17-16(19)13-8-11(13)2/h4-7,11,13-14H,8-9H2,1-3H3,(H,17,19)/t11-,13+,14+/m1/s1
InChIKeyRRCFMHXRIJPMDF-XBFCOCLRSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

methyl 3-[(2-methylcyclopropanecarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 42920466
methyl (3S)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-pyridin-4-ylpropanoate
CID 100667157
methyl (3S)-3-(2-chlorophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoate
CID 38590811
methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55501332
2-[1-(4-methylphenyl)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975840
cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893366
cis-(1S,2R)-2-[[(1R)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893368
trans-(1R,2R)-2-methyl-N-[(R)-(4-methylphenyl)-phenylmethyl]cyclopropane-1-carboxamide
CID 124738701
methyl 3-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]propanoate
CID 55474994
methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate
CID 31118479
methyl 3-(4-methylphenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate
CID 47013814
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate (CID 124822180) is methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate is COC(=O)C[C@H](NC(=O)[C@H]1C[C@H]1C)c1ccc(C)cc1.
What is the InChIKey of methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is RRCFMHXRIJPMDF-XBFCOCLRSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-4-6-12(7-5-10)14(9-15(18)20-3)17-16(19)13-8-11(13)2/h4-7,11,13-14H,8-9H2,1-3H3,(H,17,19)/t11-,13+,14+/m1/s1.
What are the key properties of methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate?
methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 275.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 124822180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).