4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid

C8H17N3O4 — CID 59121420

IUPAC4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid
SMILESNCC(CC(=O)O)NC(CN)CC(=O)O
InChIInChI=1S/C8H17N3O4/c9-3-5(1-7(12)13)11-6(4-10)2-8(14)15/h5-6,11H,1-4,9-10H2,(H,12,13)(H,14,15)
InChIKeyXMWOOAFUDBAPMF-UHFFFAOYSA-N
MW219.24 g/mol
LogP-1.82
Rot. Bonds8

About 4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid

4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid (PubChem CID 59121420) has the molecular formula C8H17N3O4 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid
PubChem CID59121420
Molecular FormulaC8H17N3O4
Molecular Weight219.24 g/mol
Exact Mass219.12
IUPAC Name4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid
SMILESNCC(CC(=O)O)NC(CN)CC(=O)O
InChIInChI=1S/C8H17N3O4/c9-3-5(1-7(12)13)11-6(4-10)2-8(14)15/h5-6,11H,1-4,9-10H2,(H,12,13)(H,14,15)
InChIKeyXMWOOAFUDBAPMF-UHFFFAOYSA-N
XLogP-1.82
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid?
The IUPAC name of 4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid (CID 59121420) is 4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid is NCC(CC(=O)O)NC(CN)CC(=O)O.
What is the InChIKey of 4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid?
The InChIKey is XMWOOAFUDBAPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4/c9-3-5(1-7(12)13)11-6(4-10)2-8(14)15/h5-6,11H,1-4,9-10H2,(H,12,13)(H,14,15).
What are the key properties of 4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid?
4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid has a molecular weight of 219.24 g/mol, XLogP of -1.82, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1-amino-3-carboxypropan-2-yl)amino]butanoic acid is sourced from PubChem (CID 59121420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).