(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid

C9H18N2O3 — CID 2009025

IUPAC(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H18N2O3/c1-5(2)7(8(12)13)11-9(14)10-6(3)4/h5-7H,1-4H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1
InChIKeySUJFVQAOLWSVII-ZETCQYMHSA-N
MW202.25 g/mol
LogP0.80
Rot. Bonds4

About (2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid

(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid (PubChem CID 2009025) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid
PubChem CID2009025
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H18N2O3/c1-5(2)7(8(12)13)11-9(14)10-6(3)4/h5-7H,1-4H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1
InChIKeySUJFVQAOLWSVII-ZETCQYMHSA-N
XLogP0.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid (CID 2009025) is (2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid is CC(C)NC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is SUJFVQAOLWSVII-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-5(2)7(8(12)13)11-9(14)10-6(3)4/h5-7H,1-4H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 2009025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).