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

C17H21NO3 — CID 98271190

IUPAC(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)C1[C@H]2CCC[C@H]12
InChIInChI=1S/C17H21NO3/c1-10-5-2-3-6-11(10)14(9-15(19)20)18-17(21)16-12-7-4-8-13(12)16/h2-3,5-6,12-14,16H,4,7-9H2,1H3,(H,18,21)(H,19,20)/t12-,13-,14-/m0/s1
InChIKeyNDYWIAAHGSVAJY-IHRRRGAJSA-N
MW287.36 g/mol
LogP2.67
Rot. Bonds5

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

(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 98271190) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID98271190
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)C1[C@H]2CCC[C@H]12
InChIInChI=1S/C17H21NO3/c1-10-5-2-3-6-11(10)14(9-15(19)20)18-17(21)16-12-7-4-8-13(12)16/h2-3,5-6,12-14,16H,4,7-9H2,1H3,(H,18,21)(H,19,20)/t12-,13-,14-/m0/s1
InChIKeyNDYWIAAHGSVAJY-IHRRRGAJSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124695587
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 129415150
(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid
CID 124693717
3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid
CID 86782567
(3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid
CID 124695573
(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
CID 125136898
(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124682952
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
CID 120606642
3-(2-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 90093433
(3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124683490
(3S)-3-[(3-methylfuran-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 99851595

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 98271190) is (3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)C1[C@H]2CCC[C@H]12.
What is the InChIKey of (3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is NDYWIAAHGSVAJY-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H21NO3/c1-10-5-2-3-6-11(10)14(9-15(19)20)18-17(21)16-12-7-4-8-13(12)16/h2-3,5-6,12-14,16H,4,7-9H2,1H3,(H,18,21)(H,19,20)/t12-,13-,14-/m0/s1.
What are the key properties of (3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 98271190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).