(2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid

C10H20N2O3 — CID 663650

IUPAC(2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-6(2)5-8(9(13)14)12-10(15)11-7(3)4/h6-8H,5H2,1-4H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1
InChIKeyCMROOTICCXFKRT-QMMMGPOBSA-N
MW216.28 g/mol
LogP1.19
Rot. Bonds5

About (2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid

(2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid (PubChem CID 663650) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid
PubChem CID663650
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name(2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-6(2)5-8(9(13)14)12-10(15)11-7(3)4/h6-8H,5H2,1-4H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1
InChIKeyCMROOTICCXFKRT-QMMMGPOBSA-N
XLogP1.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid (CID 663650) is (2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)NC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid?
The InChIKey is CMROOTICCXFKRT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-6(2)5-8(9(13)14)12-10(15)11-7(3)4/h6-8H,5H2,1-4H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid?
(2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid has a molecular weight of 216.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(propan-2-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 663650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).