2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid

C16H22N2O4 — CID 22901011

IUPAC2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid
SMILESCC(=O)CCCNC(=O)C(Cc1ccccc1)NCC(=O)O
InChIInChI=1S/C16H22N2O4/c1-12(19)6-5-9-17-16(22)14(18-11-15(20)21)10-13-7-3-2-4-8-13/h2-4,7-8,14,18H,5-6,9-11H2,1H3,(H,17,22)(H,20,21)
InChIKeyPNLQZSUOYAHPOY-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.76
Rot. Bonds10

About 2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid

2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid (PubChem CID 22901011) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid
PubChem CID22901011
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid
SMILESCC(=O)CCCNC(=O)C(Cc1ccccc1)NCC(=O)O
InChIInChI=1S/C16H22N2O4/c1-12(19)6-5-9-17-16(22)14(18-11-15(20)21)10-13-7-3-2-4-8-13/h2-4,7-8,14,18H,5-6,9-11H2,1H3,(H,17,22)(H,20,21)
InChIKeyPNLQZSUOYAHPOY-UHFFFAOYSA-N
XLogP0.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 22901009
N-(3-oxobutyl)-3-phenyl-2-(propylamino)propanamide
CID 22901016
4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid
CID 89041039
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid
CID 171107920
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
methyl 2-[[2-(phenacylamino)-3-phenylpropanoyl]amino]acetate
CID 58817588

Frequently Asked Questions

What is the IUPAC name of 2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid (CID 22901011) is 2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid is CC(=O)CCCNC(=O)C(Cc1ccccc1)NCC(=O)O.
What is the InChIKey of 2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid?
The InChIKey is PNLQZSUOYAHPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12(19)6-5-9-17-16(22)14(18-11-15(20)21)10-13-7-3-2-4-8-13/h2-4,7-8,14,18H,5-6,9-11H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid?
2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 0.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid is sourced from PubChem (CID 22901011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).