2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid

C17H24N2O4 — CID 119955163

IUPAC2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C17H24N2O4/c1-3-13(2)19(12-16(21)22)15(20)10-7-11-18-17(23)14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyBTOOGJGXHNMQTI-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.91
Rot. Bonds9

About 2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid

2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid (PubChem CID 119955163) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid
PubChem CID119955163
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C17H24N2O4/c1-3-13(2)19(12-16(21)22)15(20)10-7-11-18-17(23)14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyBTOOGJGXHNMQTI-UHFFFAOYSA-N
XLogP1.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-aminopropan-2-yl(methyl)amino]-4-oxobutyl]benzamide;hydrochloride
CID 119585085
N-[4-(N-methylanilino)-4-oxobutyl]benzamide
CID 15040615
N-(4-oxopentyl)benzamide
CID 10798281
N-(5-methyl-4-methylidenehexyl)benzamide
CID 24750673
N-[3-[3-hydroxypropyl(propan-2-yl)amino]-3-oxopropyl]benzamide
CID 61038662
2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid
CID 119193162
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
methyl 4-benzamidobutanoate
CID 13197711
2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 119954973
4-methoxy-N-[4-oxo-4-(N-propan-2-ylanilino)butyl]benzamide
CID 55920471
N-benzyl-N-butan-2-ylpentanamide
CID 78842113

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid?
The IUPAC name of 2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid (CID 119955163) is 2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCCNC(=O)c1ccccc1.
What is the InChIKey of 2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid?
The InChIKey is BTOOGJGXHNMQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-13(2)19(12-16(21)22)15(20)10-7-11-18-17(23)14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid?
2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid has a molecular weight of 320.39 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid is sourced from PubChem (CID 119955163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).