(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid

C14H26N2O4 — CID 61436288

IUPAC(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(C)CC1CCCCO1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-4-10(2)12(13(17)18)15-14(19)16(3)9-11-7-5-6-8-20-11/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t10?,11?,12-/m0/s1
InChIKeyWZOCLMGKTUXHDR-MCIGGMRASA-N
MW286.37 g/mol
LogP1.70
Rot. Bonds6

About (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid

(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid (PubChem CID 61436288) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid
PubChem CID61436288
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(C)CC1CCCCO1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-4-10(2)12(13(17)18)15-14(19)16(3)9-11-7-5-6-8-20-11/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t10?,11?,12-/m0/s1
InChIKeyWZOCLMGKTUXHDR-MCIGGMRASA-N
XLogP1.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid (CID 61436288) is (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid is CCC(C)[C@H](NC(=O)N(C)CC1CCCCO1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid?
The InChIKey is WZOCLMGKTUXHDR-MCIGGMRASA-N. The full InChI is InChI=1S/C14H26N2O4/c1-4-10(2)12(13(17)18)15-14(19)16(3)9-11-7-5-6-8-20-11/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid?
(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 61436288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).