2-[4-(methylamino)butanoylamino]-2-phenylacetic acid

C13H18N2O3 — CID 61157870

IUPAC2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
SMILESCNCCCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-14-9-5-8-11(16)15-12(13(17)18)10-6-3-2-4-7-10/h2-4,6-7,12,14H,5,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyPZXDUQQGUHYXKG-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.93
Rot. Bonds7

About 2-[4-(methylamino)butanoylamino]-2-phenylacetic acid

2-[4-(methylamino)butanoylamino]-2-phenylacetic acid (PubChem CID 61157870) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[4-(methylamino)butanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
PubChem CID61157870
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
SMILESCNCCCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-14-9-5-8-11(16)15-12(13(17)18)10-6-3-2-4-7-10/h2-4,6-7,12,14H,5,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyPZXDUQQGUHYXKG-UHFFFAOYSA-N
XLogP0.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
N-(2-hydroxy-1-phenylethyl)-4-(methylamino)butanamide
CID 63183611
(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid
CID 166385936
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid
CID 108808824
N-(1,2-diphenylethyl)-4-(methylamino)butanamide
CID 119689852
4-(methylamino)-N-(2-methylsulfinyl-1-phenylethyl)butanamide
CID 119805754
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 108808775

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)butanoylamino]-2-phenylacetic acid?
The IUPAC name of 2-[4-(methylamino)butanoylamino]-2-phenylacetic acid (CID 61157870) is 2-[4-(methylamino)butanoylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(methylamino)butanoylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[4-(methylamino)butanoylamino]-2-phenylacetic acid is CNCCCC(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[4-(methylamino)butanoylamino]-2-phenylacetic acid?
The InChIKey is PZXDUQQGUHYXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-9-5-8-11(16)15-12(13(17)18)10-6-3-2-4-7-10/h2-4,6-7,12,14H,5,8-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-(methylamino)butanoylamino]-2-phenylacetic acid?
2-[4-(methylamino)butanoylamino]-2-phenylacetic acid has a molecular weight of 250.30 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)butanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 61157870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).