(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid

C14H19NO4 — CID 102254929

IUPAC(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCC[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-2-6-12(9-13(16)17)15-14(18)19-10-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyACYWOGDAMGROKF-LBPRGKRZSA-N
MW265.31 g/mol
LogP2.56
Rot. Bonds7

About (3S)-3-(phenylmethoxycarbonylamino)hexanoic acid

(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 102254929) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S)-3-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID102254929
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCC[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-2-6-12(9-13(16)17)15-14(18)19-10-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyACYWOGDAMGROKF-LBPRGKRZSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
benzyl N-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamate
CID 71168695
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid
CID 104984718
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
3-[(2-amino-4-phenylbutanoyl)amino]hexanoic acid
CID 114929257
5-amino-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 152765825
benzyl N-(1-aminobutyl)carbamate
CID 3840640
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (3S)-3-(phenylmethoxycarbonylamino)hexanoic acid (CID 102254929) is (3S)-3-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (3S)-3-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (3S)-3-(phenylmethoxycarbonylamino)hexanoic acid is CCC[C@@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is ACYWOGDAMGROKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-6-12(9-13(16)17)15-14(18)19-10-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-(phenylmethoxycarbonylamino)hexanoic acid?
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 102254929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).