(2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid

C18H23NO3 — CID 125149681

IUPAC(2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid
SMILESCc1ccccc1[C@@H]1C[C@H]1C(=O)N(C[C@H](C)C(=O)O)C1CC1
InChIInChI=1S/C18H23NO3/c1-11-5-3-4-6-14(11)15-9-16(15)17(20)19(13-7-8-13)10-12(2)18(21)22/h3-6,12-13,15-16H,7-10H2,1-2H3,(H,21,22)/t12-,15-,16+/m0/s1
InChIKeyRQDHUQVOAMWSQS-VBNZEHGJSA-N
MW301.39 g/mol
LogP2.81
Rot. Bonds6

About (2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid

(2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid (PubChem CID 125149681) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid
PubChem CID125149681
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid
SMILESCc1ccccc1[C@@H]1C[C@H]1C(=O)N(C[C@H](C)C(=O)O)C1CC1
InChIInChI=1S/C18H23NO3/c1-11-5-3-4-6-14(11)15-9-16(15)17(20)19(13-7-8-13)10-12(2)18(21)22/h3-6,12-13,15-16H,7-10H2,1-2H3,(H,21,22)/t12-,15-,16+/m0/s1
InChIKeyRQDHUQVOAMWSQS-VBNZEHGJSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid (CID 125149681) is (2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid is Cc1ccccc1[C@@H]1C[C@H]1C(=O)N(C[C@H](C)C(=O)O)C1CC1.
What is the InChIKey of (2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid?
The InChIKey is RQDHUQVOAMWSQS-VBNZEHGJSA-N. The full InChI is InChI=1S/C18H23NO3/c1-11-5-3-4-6-14(11)15-9-16(15)17(20)19(13-7-8-13)10-12(2)18(21)22/h3-6,12-13,15-16H,7-10H2,1-2H3,(H,21,22)/t12-,15-,16+/m0/s1.
What are the key properties of (2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid?
(2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid has a molecular weight of 301.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[cyclopropyl-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 125149681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).