2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid

C15H24N6O4 — CID 163467849

IUPAC2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid
SMILESNc1ccc(C(=O)NCCNC(=O)CNCCC(N)C(=O)O)cc1N
InChIInChI=1S/C15H24N6O4/c16-10-2-1-9(7-12(10)18)14(23)21-6-5-20-13(22)8-19-4-3-11(17)15(24)25/h1-2,7,11,19H,3-6,8,16-18H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyBUDDKTQHAGSRGM-UHFFFAOYSA-N
MW352.40 g/mol
LogP-1.91
Rot. Bonds10

About 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid

2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid (PubChem CID 163467849) has the molecular formula C15H24N6O4 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid
PubChem CID163467849
Molecular FormulaC15H24N6O4
Molecular Weight352.40 g/mol
Exact Mass352.19
IUPAC Name2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid
SMILESNc1ccc(C(=O)NCCNC(=O)CNCCC(N)C(=O)O)cc1N
InChIInChI=1S/C15H24N6O4/c16-10-2-1-9(7-12(10)18)14(23)21-6-5-20-13(22)8-19-4-3-11(17)15(24)25/h1-2,7,11,19H,3-6,8,16-18H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyBUDDKTQHAGSRGM-UHFFFAOYSA-N
XLogP-1.91
TPSA185.59 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
CID 70945719
2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 67330500
3,4-diamino-N-dodecylbenzamide
CID 22411166
3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787
4-amino-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 61248489
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570
4-amino-N-[2-[2-(carbamoylamino)ethylamino]-2-oxoethyl]benzamide
CID 83111327
5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774
3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61092685
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227
(2S)-2-amino-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid
CID 101231811

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid (CID 163467849) is 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid is Nc1ccc(C(=O)NCCNC(=O)CNCCC(N)C(=O)O)cc1N.
What is the InChIKey of 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is BUDDKTQHAGSRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O4/c16-10-2-1-9(7-12(10)18)14(23)21-6-5-20-13(22)8-19-4-3-11(17)15(24)25/h1-2,7,11,19H,3-6,8,16-18H2,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid?
2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 352.40 g/mol, XLogP of -1.91, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 163467849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).