(2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid

C13H24N2O4 — CID 113491250

IUPAC(2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC1(C)CCOCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-4-9(2)10(11(16)17)14-12(18)15-13(3)5-7-19-8-6-13/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)/t9?,10-/m0/s1
InChIKeyQBJRSOYCKLCWCU-AXDSSHIGSA-N
MW272.34 g/mol
LogP1.35
Rot. Bonds5

About (2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid

(2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid (PubChem CID 113491250) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
PubChem CID113491250
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC1(C)CCOCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-4-9(2)10(11(16)17)14-12(18)15-13(3)5-7-19-8-6-13/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)/t9?,10-/m0/s1
InChIKeyQBJRSOYCKLCWCU-AXDSSHIGSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid (CID 113491250) is (2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid is CCC(C)[C@H](NC(=O)NC1(C)CCOCC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid?
The InChIKey is QBJRSOYCKLCWCU-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-9(2)10(11(16)17)14-12(18)15-13(3)5-7-19-8-6-13/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)/t9?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid?
(2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 113491250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).