4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid

C13H26N2O3 — CID 61181352

IUPAC4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid
SMILESCCCC(C)NC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-5-7-11(4)14-13(18)15(10(2)3)9-6-8-12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyXVOXHNXDDSKMJC-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.46
Rot. Bonds8

About 4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid

4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid (PubChem CID 61181352) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid
PubChem CID61181352
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid
SMILESCCCC(C)NC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-5-7-11(4)14-13(18)15(10(2)3)9-6-8-12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyXVOXHNXDDSKMJC-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl(pentan-2-ylcarbamoyl)amino]propanoic acid
CID 61181867
4-[propan-2-yl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 61196397
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
4-[[ethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61195639
4-[2-methylpentyl(propan-2-yl)amino]butanoic acid
CID 62265559
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834905
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
2-[pentan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 61182212
(2R)-5-amino-5-oxo-2-[[pentyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 107830741
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 61478809
4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid
CID 60825554

Frequently Asked Questions

What is the IUPAC name of 4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid (CID 61181352) is 4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid is CCCC(C)NC(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid?
The InChIKey is XVOXHNXDDSKMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-7-11(4)14-13(18)15(10(2)3)9-6-8-12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid?
4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 61181352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).