(2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid

C17H23NO4 — CID 97324073

IUPAC(2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@H]1c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-4-10(2)15(17(20)21)18-16(19)14-9-13(14)11-6-5-7-12(8-11)22-3/h5-8,10,13-15H,4,9H2,1-3H3,(H,18,19)(H,20,21)/t10-,13-,14+,15-/m0/s1
InChIKeyQIBSCBHHGBNZGW-HPEDKQMDSA-N
MW305.37 g/mol
LogP2.41
Rot. Bonds7

About (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid (PubChem CID 97324073) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid
PubChem CID97324073
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@H]1c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C17H23NO4/c1-4-10(2)15(17(20)21)18-16(19)14-9-13(14)11-6-5-7-12(8-11)22-3/h5-8,10,13-15H,4,9H2,1-3H3,(H,18,19)(H,20,21)/t10-,13-,14+,15-/m0/s1
InChIKeyQIBSCBHHGBNZGW-HPEDKQMDSA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 119209130
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
2-(3-methoxyphenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020565
(2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid
CID 119360146
cis-(1R,2S)-N-(2-cyclopentylpropan-2-yl)-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 97329645
2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid
CID 119241986
N-[2-(furan-2-yl)-2-hydroxyethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 111107167
trans-(1R,2R)-2-(3-methoxyphenyl)-N-(4-methylsulfonylphenyl)cyclopropane-1-carboxamide
CID 124546247
trans-(1S,2S)-2-(3-methoxyphenyl)-N-(4-methylsulfonylphenyl)cyclopropane-1-carboxamide
CID 124546246
(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 119193778
2-(3,4-difluorophenyl)-N-[1-(3-methoxyphenyl)propan-2-yl]cyclopropane-1-carboxamide
CID 86941664

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid (CID 97324073) is (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@H]1c1cccc(OC)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid?
The InChIKey is QIBSCBHHGBNZGW-HPEDKQMDSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-10(2)15(17(20)21)18-16(19)14-9-13(14)11-6-5-7-12(8-11)22-3/h5-8,10,13-15H,4,9H2,1-3H3,(H,18,19)(H,20,21)/t10-,13-,14+,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 97324073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).