2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid

C14H27NO3 — CID 61012350

IUPAC2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-6-7-15(10-13(17)18)12(16)8-11(2)9-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,18)
InChIKeyKSPHTTAHLPVVFU-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.77
Rot. Bonds7

About 2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid

2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid (PubChem CID 61012350) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid
PubChem CID61012350
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-6-7-15(10-13(17)18)12(16)8-11(2)9-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,18)
InChIKeyKSPHTTAHLPVVFU-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3,5,5-trimethyl-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-N-propylhexanamide
CID 7301914
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide
CID 4014692
3,5,5-trimethyl-N-propyl-N-(pyrrolidin-2-ylmethyl)hexanamide
CID 106610480
5-[(2-methoxy-2-oxoethyl)-propylamino]-3-methyl-5-oxopentanoic acid
CID 62964741
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
3-methyl-5-oxo-5-[[2-oxo-2-(propylamino)ethyl]-propylamino]pentanoic acid
CID 62965075
2-[[4-(2-methoxyphenyl)-3-methylbutanoyl]-propylamino]acetic acid
CID 119204807
4-amino-3-methyl-N,N-dipropylbutanamide
CID 81070980
2-[methyl(3,5,5-trimethylhexanoyl)amino]propanoic acid
CID 62625837
methyl 2-[[propyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5034385
(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
CID 7439098

Frequently Asked Questions

What is the IUPAC name of 2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid?
The IUPAC name of 2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid (CID 61012350) is 2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid.
What is the SMILES notation for 2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid?
The canonical SMILES for 2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid is CCCN(CC(=O)O)C(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid?
The InChIKey is KSPHTTAHLPVVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-6-7-15(10-13(17)18)12(16)8-11(2)9-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,18).
What are the key properties of 2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid?
2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid has a molecular weight of 257.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl(3,5,5-trimethylhexanoyl)amino]acetic acid is sourced from PubChem (CID 61012350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).