2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid

C9H12N4O4 — CID 174670384

IUPAC2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid
SMILESNC(CCN(C(=O)O)c1ccncn1)C(=O)O
InChIInChI=1S/C9H12N4O4/c10-6(8(14)15)2-4-13(9(16)17)7-1-3-11-5-12-7/h1,3,5-6H,2,4,10H2,(H,14,15)(H,16,17)
InChIKeySZLRBVCAQWBFFO-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.24
Rot. Bonds5

About 2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid

2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid (PubChem CID 174670384) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid
PubChem CID174670384
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid
SMILESNC(CCN(C(=O)O)c1ccncn1)C(=O)O
InChIInChI=1S/C9H12N4O4/c10-6(8(14)15)2-4-13(9(16)17)7-1-3-11-5-12-7/h1,3,5-6H,2,4,10H2,(H,14,15)(H,16,17)
InChIKeySZLRBVCAQWBFFO-UHFFFAOYSA-N
XLogP-0.24
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid
CID 174670382
(2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid
CID 174670374
3-[carbamoyl(pyrimidin-4-yl)amino]propanoic acid
CID 96614711
2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid
CID 174670410
1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-pyrimidin-4-ylurea
CID 23349868
2-amino-2-pyrimidin-4-ylacetic acid
CID 23132468
2-amino-4-[bis(pyridin-2-ylmethyl)amino]butanoic acid
CID 170716889
3-[methyl(pyrimidin-4-yl)amino]butanoic acid
CID 83619967
2-amino-4-[methyl(2-pyridin-2-ylethyl)amino]butanoic acid
CID 55144478
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid
CID 115241256
2-amino-4-(N-ethyl-2-fluoroanilino)butanoic acid
CID 63054175
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid (CID 174670384) is 2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid is NC(CCN(C(=O)O)c1ccncn1)C(=O)O.
What is the InChIKey of 2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is SZLRBVCAQWBFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c10-6(8(14)15)2-4-13(9(16)17)7-1-3-11-5-12-7/h1,3,5-6H,2,4,10H2,(H,14,15)(H,16,17).
What are the key properties of 2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid?
2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 240.22 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 174670384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).