(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid

C15H21NO4 — CID 107144006

IUPAC(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(OC)c1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-10-12(15(18)19)16-14(17)13(20-2)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3,(H,16,17)(H,18,19)/t12-,13?/m0/s1
InChIKeyPOYBUXAVHRAOBD-UEWDXFNNSA-N
MW279.34 g/mol
LogP2.13
Rot. Bonds8

About (2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid

(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid (PubChem CID 107144006) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
PubChem CID107144006
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(OC)c1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-10-12(15(18)19)16-14(17)13(20-2)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3,(H,16,17)(H,18,19)/t12-,13?/m0/s1
InChIKeyPOYBUXAVHRAOBD-UEWDXFNNSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-hydroxy-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 80750625
(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid
CID 89123823
(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
CID 107147010
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 78986376
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
CID 120614449
N-(3-hydroxy-1-phenylpropyl)-2-methoxy-2-phenylacetamide
CID 110025911
N-(1-aminobutan-2-yl)-2-methoxy-2-phenylacetamide
CID 63753357
(2S)-2-methoxy-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
CID 10378386
(2R)-2-[(2,2-diphenylacetyl)amino]hexanoate
CID 7459794
(2R)-N-(4-butylphenyl)-2-methoxy-2-phenylacetamide
CID 2207661
[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate
CID 11418945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid (CID 107144006) is (2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid is CCCC[C@H](NC(=O)C(OC)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid?
The InChIKey is POYBUXAVHRAOBD-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-10-12(15(18)19)16-14(17)13(20-2)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3,(H,16,17)(H,18,19)/t12-,13?/m0/s1.
What are the key properties of (2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid?
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid is sourced from PubChem (CID 107144006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).