(2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid

C17H25NO2 — CID 122037832

IUPAC(2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid
SMILESCC1CC(C)(C)CC1N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO2/c1-12-10-17(2,3)11-15(12)18-14(16(19)20)9-13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3,(H,19,20)/t12?,14-,15?/m1/s1
InChIKeyPEJACJZDNBUYLV-HNFVBEJKSA-N
MW275.39 g/mol
LogP3.10
Rot. Bonds5

About (2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid

(2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid (PubChem CID 122037832) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid
PubChem CID122037832
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid
SMILESCC1CC(C)(C)CC1N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO2/c1-12-10-17(2,3)11-15(12)18-14(16(19)20)9-13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3,(H,19,20)/t12?,14-,15?/m1/s1
InChIKeyPEJACJZDNBUYLV-HNFVBEJKSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]ethanol
CID 107093789
(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid
CID 69148390
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexyl)amino]propanoic acid
CID 122037958
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid
CID 106662418
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid
CID 943588
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
2-(cyclopropylamino)-3-(4-ethylphenyl)propanoic acid
CID 112514377
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 4869509
2-[[2-(2,2-dichloro-1-methylcyclopropyl)acetyl]amino]-3-phenylpropanoic acid
CID 166299573
N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661502

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid (CID 122037832) is (2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid is CC1CC(C)(C)CC1N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid?
The InChIKey is PEJACJZDNBUYLV-HNFVBEJKSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-10-17(2,3)11-15(12)18-14(16(19)20)9-13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3,(H,19,20)/t12?,14-,15?/m1/s1.
What are the key properties of (2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid?
(2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[(2,4,4-trimethylcyclopentyl)amino]propanoic acid is sourced from PubChem (CID 122037832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).