2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid

C11H22N2O3 — CID 153461625

IUPAC2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid
SMILESCC(C)CC(=O)NC(CNC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-7(2)5-10(14)13-9(11(15)16)6-12-8(3)4/h7-9,12H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyRLLQEEPJPQUROC-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.60
Rot. Bonds7

About 2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid

2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid (PubChem CID 153461625) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid
PubChem CID153461625
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid
SMILESCC(C)CC(=O)NC(CNC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-7(2)5-10(14)13-9(11(15)16)6-12-8(3)4/h7-9,12H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyRLLQEEPJPQUROC-UHFFFAOYSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid
CID 172869400
4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61158475
(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
3-methyl-N-(2-oxopentan-3-yl)butanamide
CID 178112786
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
(2S)-3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoic acid
CID 90070574
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 78952360
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
CID 2211191
N-iodo-3-methylbutanamide
CID 135276105

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid (CID 153461625) is 2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid is CC(C)CC(=O)NC(CNC(C)C)C(=O)O.
What is the InChIKey of 2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid?
The InChIKey is RLLQEEPJPQUROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-7(2)5-10(14)13-9(11(15)16)6-12-8(3)4/h7-9,12H,5-6H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid?
2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 153461625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).