3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid

C10H18N2O4 — CID 10059732

IUPAC3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid
SMILESCC(C)C(CC(N)=O)C(=O)NCCC(=O)O
InChIInChI=1S/C10H18N2O4/c1-6(2)7(5-8(11)13)10(16)12-4-3-9(14)15/h6-7H,3-5H2,1-2H3,(H2,11,13)(H,12,16)(H,14,15)
InChIKeyNKNDQEFUOVTSMS-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.28
Rot. Bonds7

About 3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid

3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid (PubChem CID 10059732) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid
PubChem CID10059732
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid
SMILESCC(C)C(CC(N)=O)C(=O)NCCC(=O)O
InChIInChI=1S/C10H18N2O4/c1-6(2)7(5-8(11)13)10(16)12-4-3-9(14)15/h6-7H,3-5H2,1-2H3,(H2,11,13)(H,12,16)(H,14,15)
InChIKeyNKNDQEFUOVTSMS-UHFFFAOYSA-N
XLogP-0.28
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid?
The IUPAC name of 3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid (CID 10059732) is 3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid is CC(C)C(CC(N)=O)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid?
The InChIKey is NKNDQEFUOVTSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-6(2)7(5-8(11)13)10(16)12-4-3-9(14)15/h6-7H,3-5H2,1-2H3,(H2,11,13)(H,12,16)(H,14,15).
What are the key properties of 3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid?
3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-4-oxo-2-propan-2-ylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 10059732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).