2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid

C12H15N3O4 — CID 62536880

IUPAC2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid
SMILESNC(=O)CC(N)C(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C12H15N3O4/c13-8(6-10(14)16)12(19)15-9-4-2-1-3-7(9)5-11(17)18/h1-4,8H,5-6,13H2,(H2,14,16)(H,15,19)(H,17,18)
InChIKeyMCVOOXGSEJZYPN-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.55
Rot. Bonds6

About 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid

2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid (PubChem CID 62536880) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid
PubChem CID62536880
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid
SMILESNC(=O)CC(N)C(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C12H15N3O4/c13-8(6-10(14)16)12(19)15-9-4-2-1-3-7(9)5-11(17)18/h1-4,8H,5-6,13H2,(H2,14,16)(H,15,19)(H,17,18)
InChIKeyMCVOOXGSEJZYPN-UHFFFAOYSA-N
XLogP-0.55
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
2-[2-[(2-amino-3-methoxypropanoyl)amino]phenyl]acetic acid
CID 81088004
2-amino-N-phenylbutanediamide;dihydrochloride
CID 70455433
(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 70293663
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid
CID 64896269
2-amino-N-[2-(dimethylcarbamoyl)phenyl]butanediamide
CID 60847281
2-[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]acetic acid
CID 62535737
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628
(2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide
CID 96913231
(2S)-2-amino-3-[2-(carbamoylamino)phenyl]propanoic acid
CID 141451014
2-amino-N-[2-(1,2,4-triazol-1-yl)phenyl]butanediamide
CID 60847131

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid (CID 62536880) is 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid is NC(=O)CC(N)C(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid?
The InChIKey is MCVOOXGSEJZYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-8(6-10(14)16)12(19)15-9-4-2-1-3-7(9)5-11(17)18/h1-4,8H,5-6,13H2,(H2,14,16)(H,15,19)(H,17,18).
What are the key properties of 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid?
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid has a molecular weight of 265.27 g/mol, XLogP of -0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid is sourced from PubChem (CID 62536880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).