(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid

C13H17NO2 — CID 175818563

IUPAC(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
SMILESCN(C1CC1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-14(11-7-8-11)12(13(15)16)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyCMUUROXUQBEFMC-LBPRGKRZSA-N
MW219.28 g/mol
LogP1.78
Rot. Bonds5

About (2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid

(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid (PubChem CID 175818563) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
PubChem CID175818563
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
SMILESCN(C1CC1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-14(11-7-8-11)12(13(15)16)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyCMUUROXUQBEFMC-LBPRGKRZSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid
CID 175818830
2-[cyclohexyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174492426
(2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid
CID 67532102
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid
CID 67703282
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
CID 160513351
CID 160513351
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
2-[cyclopropyl(pyridine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 86779610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid (CID 175818563) is (2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid is CN(C1CC1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid?
The InChIKey is CMUUROXUQBEFMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14(11-7-8-11)12(13(15)16)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid?
(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175818563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).