3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid

C14H20N2O3 — CID 103870660

IUPAC3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)[C@@H](N)c1ccccc1)CC(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-10(8-12(17)18)9-16-14(19)13(15)11-6-4-3-5-7-11/h3-7,10,13H,2,8-9,15H2,1H3,(H,16,19)(H,17,18)/t10?,13-/m0/s1
InChIKeyTXHWTMCDBFQMSP-HQVZTVAUSA-N
MW264.32 g/mol
LogP1.30
Rot. Bonds7

About 3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid

3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid (PubChem CID 103870660) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid
PubChem CID103870660
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)[C@@H](N)c1ccccc1)CC(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-10(8-12(17)18)9-16-14(19)13(15)11-6-4-3-5-7-11/h3-7,10,13H,2,8-9,15H2,1H3,(H,16,19)(H,17,18)/t10?,13-/m0/s1
InChIKeyTXHWTMCDBFQMSP-HQVZTVAUSA-N
XLogP1.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(2-ethylhexyl)-2-phenylacetamide
CID 104897632
4-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 81073197
2-amino-N-(2-methylbutyl)-2-phenylacetamide
CID 62693520
2-amino-N-ethyl-2-phenylacetamide
CID 22262703
(2R)-2-amino-N-[2-(2-hydroxyethyl)pentyl]-2-phenylacetamide
CID 106116650
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-2-phenylacetamide
CID 93083385
(2R)-2-amino-N-[2-(dimethylamino)propyl]-2-phenylacetamide
CID 61156707
(2S)-2-amino-N-(2-hydroxypentyl)-2-phenylacetamide
CID 104898437
2-amino-N-[2-(diethylamino)-2-phenylethyl]-2-phenylacetamide
CID 119399166
2-amino-N-(2,2-diethoxyethyl)-2-phenylacetamide
CID 13390917
(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
CID 66666559
3-amino-N-(2-ethylbutyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119706690

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid (CID 103870660) is 3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid is CCC(CNC(=O)[C@@H](N)c1ccccc1)CC(=O)O.
What is the InChIKey of 3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid?
The InChIKey is TXHWTMCDBFQMSP-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-10(8-12(17)18)9-16-14(19)13(15)11-6-4-3-5-7-11/h3-7,10,13H,2,8-9,15H2,1H3,(H,16,19)(H,17,18)/t10?,13-/m0/s1.
What are the key properties of 3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid?
3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-amino-2-phenylacetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 103870660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).