(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

C14H17NO4 — CID 171702913

IUPAC(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCN(C(=O)OCc1ccccc1)[C@H](C(=O)O)C1CC1
InChIInChI=1S/C14H17NO4/c1-15(12(13(16)17)11-7-8-11)14(18)19-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyBWPHKUFIMFOFDE-LBPRGKRZSA-N
MW263.29 g/mol
LogP2.12
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (PubChem CID 171702913) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
PubChem CID171702913
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCN(C(=O)OCc1ccccc1)[C@H](C(=O)O)C1CC1
InChIInChI=1S/C14H17NO4/c1-15(12(13(16)17)11-7-8-11)14(18)19-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyBWPHKUFIMFOFDE-LBPRGKRZSA-N
XLogP2.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
2-[methyl(phenylmethoxycarbonyl)amino]-2-(oxolan-2-yl)acetic acid
CID 82839614
2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 22259969
2-cycloheptyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103695913
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl N-(1-cyclobutylpropan-2-yl)-N-methylcarbamate;formic acid
CID 163373377
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
[1-(4-hydroxycyclohexyl)-1-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid
CID 69262115
benzyl N,N-dimethylcarbamate
CID 12963450
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
2-(3-methylcyclohexyl)-2-[phenylmethoxycarbonyl(propan-2-yl)amino]acetic acid
CID 103695963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of (2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (CID 171702913) is (2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for (2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is CN(C(=O)OCc1ccccc1)[C@H](C(=O)O)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The InChIKey is BWPHKUFIMFOFDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-15(12(13(16)17)11-7-8-11)14(18)19-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid has a molecular weight of 263.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 171702913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).