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

C15H19NO4 — CID 129372179

IUPAC(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CCC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c17-14(18)13(9-11-7-4-8-11)16-15(19)20-10-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyVKDZFTOQVKTQPO-ZDUSSCGKSA-N
MW277.32 g/mol
LogP2.56
Rot. Bonds6

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

(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 129372179) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID129372179
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CCC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c17-14(18)13(9-11-7-4-8-11)16-15(19)20-10-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyVKDZFTOQVKTQPO-ZDUSSCGKSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
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
(2S)-3-cyclobutyloxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 170745120
(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 58363617
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
CID 54279840
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 129372179) is (2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CC1CCC1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is VKDZFTOQVKTQPO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(18)13(9-11-7-4-8-11)16-15(19)20-10-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,16,19)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 129372179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).