4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid

C16H31NO4 — CID 89019469

IUPAC4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid
SMILESCC(C)(CC(C)(C)C(=O)O)NC(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C16H31NO4/c1-13(2,11(18)19)9-15(5,6)17-16(7,8)10-14(3,4)12(20)21/h17H,9-10H2,1-8H3,(H,18,19)(H,20,21)
InChIKeyZXZROBYBRYISMS-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.13
Rot. Bonds8

About 4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid

4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid (PubChem CID 89019469) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid.

Molecular Properties

Compound Name4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid
PubChem CID89019469
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid
SMILESCC(C)(CC(C)(C)C(=O)O)NC(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C16H31NO4/c1-13(2,11(18)19)9-15(5,6)17-16(7,8)10-14(3,4)12(20)21/h17H,9-10H2,1-8H3,(H,18,19)(H,20,21)
InChIKeyZXZROBYBRYISMS-UHFFFAOYSA-N
XLogP3.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
The IUPAC name of 4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid (CID 89019469) is 4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid.
What is the SMILES notation for 4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
The canonical SMILES for 4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid is CC(C)(CC(C)(C)C(=O)O)NC(C)(C)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
The InChIKey is ZXZROBYBRYISMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-13(2,11(18)19)9-15(5,6)17-16(7,8)10-14(3,4)12(20)21/h17H,9-10H2,1-8H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid?
4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid has a molecular weight of 301.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-2,4-dimethylpentan-2-yl)amino]-2,2,4-trimethylpentanoic acid is sourced from PubChem (CID 89019469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).