(2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid

C14H25NO4 — CID 120614512

IUPAC(2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCC1CCC(C)O1)C(=O)O
InChIInChI=1S/C14H25NO4/c1-3-4-5-12(14(17)18)15-13(16)9-8-11-7-6-10(2)19-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,11?,12-/m0/s1
InChIKeyUHIUTKOSHLZJBO-MCIGGMRASA-N
MW271.36 g/mol
LogP2.09
Rot. Bonds8

About (2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid

(2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid (PubChem CID 120614512) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid
PubChem CID120614512
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCC1CCC(C)O1)C(=O)O
InChIInChI=1S/C14H25NO4/c1-3-4-5-12(14(17)18)15-13(16)9-8-11-7-6-10(2)19-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,11?,12-/m0/s1
InChIKeyUHIUTKOSHLZJBO-MCIGGMRASA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-cyclobutylpropanoylamino)hexanoic acid
CID 120615360
2-[(2-cyclopropylacetyl)amino]hexanoic acid
CID 43469695
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(4-cyclohexylbutanoylamino)hexanoic acid
CID 43387726
2-[(2-cyclopentylacetyl)amino]hexanoic acid
CID 60657212
2-(3-cyclopropylpropanoylamino)pentanoic acid
CID 115923947
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
(2S)-2-(3-propoxypropanoylamino)hexanoic acid
CID 94548934
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586
(2S)-2-(5-aminohexanoylamino)hexanoic acid
CID 107146995
(2S)-2-(3-oxobutanoylamino)hexanoic acid
CID 119089590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid (CID 120614512) is (2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCC1CCC(C)O1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid?
The InChIKey is UHIUTKOSHLZJBO-MCIGGMRASA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-4-5-12(14(17)18)15-13(16)9-8-11-7-6-10(2)19-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid?
(2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 120614512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).