(2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid

C12H21NO5 — CID 172869400

IUPAC(2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid
SMILESCC(C)CC(=O)N[C@@H](COC(=O)C(C)C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-7(2)5-10(14)13-9(11(15)16)6-18-12(17)8(3)4/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyWDIACODUZNYPNG-VIFPVBQESA-N
MW259.30 g/mol
LogP0.80
Rot. Bonds7

About (2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid

(2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid (PubChem CID 172869400) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid
PubChem CID172869400
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid
SMILESCC(C)CC(=O)N[C@@H](COC(=O)C(C)C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-7(2)5-10(14)13-9(11(15)16)6-18-12(17)8(3)4/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyWDIACODUZNYPNG-VIFPVBQESA-N
XLogP0.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-3-methoxy-2-(3-methylbutanoylamino)-3-oxopropyl] (2S)-2-methylbutanoate
CID 46189366
2-(3-methylbutanoylamino)-3-(propan-2-ylamino)propanoic acid
CID 153461625
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
3-methyl-N-(2-oxopentan-3-yl)butanamide
CID 178112786
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
(2S)-3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoic acid
CID 90070574
3-methoxy-2-(2-methylpropoxycarbonylamino)propanoic acid
CID 81076672
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
2-[(4-amino-3-ethoxybutanoyl)amino]-3-methoxypropanoic acid
CID 114227516
(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
CID 81087218
chloromethyl 2-methylpropanoate;2-methylpropanoic acid
CID 158352100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid?
The IUPAC name of (2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid (CID 172869400) is (2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid is CC(C)CC(=O)N[C@@H](COC(=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid?
The InChIKey is WDIACODUZNYPNG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO5/c1-7(2)5-10(14)13-9(11(15)16)6-18-12(17)8(3)4/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid?
(2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylbutanoylamino)-3-(2-methylpropanoyloxy)propanoic acid is sourced from PubChem (CID 172869400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).