(2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid

C18H23NO3 — CID 99851569

IUPAC(2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C[C@@H](CNC(=O)C1[C@H]2CCC[C@@H]12)C(=O)O
InChIInChI=1S/C18H23NO3/c1-11-5-2-3-6-12(11)9-13(18(21)22)10-19-17(20)16-14-7-4-8-15(14)16/h2-3,5-6,13-16H,4,7-10H2,1H3,(H,19,20)(H,21,22)/t13-,14-,15+,16?/m0/s1
InChIKeyQECVYEBTFYPDSO-LSVZVQIISA-N
MW301.39 g/mol
LogP2.40
Rot. Bonds6

About (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid

(2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid (PubChem CID 99851569) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid
PubChem CID99851569
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C[C@@H](CNC(=O)C1[C@H]2CCC[C@@H]12)C(=O)O
InChIInChI=1S/C18H23NO3/c1-11-5-2-3-6-12(11)9-13(18(21)22)10-19-17(20)16-14-7-4-8-15(14)16/h2-3,5-6,13-16H,4,7-10H2,1H3,(H,19,20)(H,21,22)/t13-,14-,15+,16?/m0/s1
InChIKeyQECVYEBTFYPDSO-LSVZVQIISA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid with MolForge

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Related Compounds

Nateglinide
CID 5311309
ent-Nateglinide
CID 60026
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
(S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-pentanoic acid
CID 44292164
3-[(2-Phenylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933024
(2R,4S)-5-Biphenyl-4-yl-4-(5-carboxy-pentanoylamino)-2-methyl-pentanoic acid
CID 10386927
2-Benzyl-4-(2-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557662
2-Benzyl-4-(1-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557663
4-(2-Carboxy-ethylcarbamoyl)-2-phenethyl-6-phenyl-hexanoic acid
CID 14557712
4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607684
2-[(4-Phenylbutyl)carbamoyl]cyclohexanecarboxylic acid
CID 650565
(1S,2R)-2-(phenethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795953

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid (CID 99851569) is (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1C[C@@H](CNC(=O)C1[C@H]2CCC[C@@H]12)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid?
The InChIKey is QECVYEBTFYPDSO-LSVZVQIISA-N. The full InChI is InChI=1S/C18H23NO3/c1-11-5-2-3-6-12(11)9-13(18(21)22)10-19-17(20)16-14-7-4-8-15(14)16/h2-3,5-6,13-16H,4,7-10H2,1H3,(H,19,20)(H,21,22)/t13-,14-,15+,16?/m0/s1.
What are the key properties of (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid?
(2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid has a molecular weight of 301.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 99851569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).