(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid

C14H17NO4 — CID 54104350

IUPAC(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c16-13(17)12(8-10-6-7-10)15-14(18)19-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyNCRLSXDXLQPBEU-LBPRGKRZSA-N
MW263.29 g/mol
LogP2.17
Rot. Bonds6

About (2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 54104350) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID54104350
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c16-13(17)12(8-10-6-7-10)15-14(18)19-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyNCRLSXDXLQPBEU-LBPRGKRZSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 58363617
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
CID 54279840
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 23383098
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
(2S)-3-cyclobutyloxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 170745120
3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104889539

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 54104350) is (2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CC1CC1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is NCRLSXDXLQPBEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(17)12(8-10-6-7-10)15-14(18)19-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 54104350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).