2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid

C13H17NO4 — CID 87244341

IUPAC2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILES[2H]C(CCC)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,17)(H,15,16)/i11D
InChIKeyNSJDRLWFFAWSFP-WORMITQPSA-N
MW252.29 g/mol
LogP2.17
Rot. Bonds6

About 2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid

2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 87244341) has the molecular formula C13H17NO4 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID87244341
Molecular FormulaC13H17NO4
Molecular Weight252.29 g/mol
Exact Mass252.12
IUPAC Name2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILES[2H]C(CCC)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,17)(H,15,16)/i11D
InChIKeyNSJDRLWFFAWSFP-WORMITQPSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 118194605

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 87244341) is 2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid is [2H]C(CCC)(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is NSJDRLWFFAWSFP-WORMITQPSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,17)(H,15,16)/i11D.
What are the key properties of 2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid?
2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 252.29 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 2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 87244341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).