2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid

C13H17N3O4 — CID 61161200

IUPAC2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CNC(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-2-10(13(19)20)16-11(17)7-15-12(18)8-3-5-9(14)6-4-8/h3-6,10H,2,7,14H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyXKVCIBQRIJSIPI-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.02
Rot. Bonds6

About 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid

2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid (PubChem CID 61161200) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid
PubChem CID61161200
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CNC(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-2-10(13(19)20)16-11(17)7-15-12(18)8-3-5-9(14)6-4-8/h3-6,10H,2,7,14H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyXKVCIBQRIJSIPI-UHFFFAOYSA-N
XLogP-0.02
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 80751377
4-amino-N-[2-(ethylamino)-2-oxoethyl]benzamide;hydrochloride
CID 119689751
(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563778
4-amino-N-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]benzamide
CID 65314150
4-amino-N-[2-(4-hydroxybutan-2-ylamino)-2-oxoethyl]benzamide
CID 83177077
2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 62697537
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563658
(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 73345532
2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82258095
4-amino-N-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]benzamide
CID 106230565
4-amino-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 24710255
(2R)-2-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 80749551

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid (CID 61161200) is 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid is CCC(NC(=O)CNC(=O)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid?
The InChIKey is XKVCIBQRIJSIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-10(13(19)20)16-11(17)7-15-12(18)8-3-5-9(14)6-4-8/h3-6,10H,2,7,14H2,1H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid?
2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid has a molecular weight of 279.30 g/mol, XLogP of -0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 61161200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).