(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid

C13H25NO3 — CID 119193969

IUPAC(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(C)C(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-6-9(4)12(13(16)17)14-11(15)7-10(5)8(2)3/h8-10,12H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t9-,10?,12-/m0/s1
InChIKeyDLIRZTCOWONWEL-VULFSTHESA-N
MW243.35 g/mol
LogP2.28
Rot. Bonds7

About (2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid

(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid (PubChem CID 119193969) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
PubChem CID119193969
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(C)C(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-6-9(4)12(13(16)17)14-11(15)7-10(5)8(2)3/h8-10,12H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t9-,10?,12-/m0/s1
InChIKeyDLIRZTCOWONWEL-VULFSTHESA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid
CID 119211507
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
CID 44551456
3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
CID 43183431
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid (CID 119193969) is (2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CC(C)C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid?
The InChIKey is DLIRZTCOWONWEL-VULFSTHESA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-9(4)12(13(16)17)14-11(15)7-10(5)8(2)3/h8-10,12H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t9-,10?,12-/m0/s1.
What are the key properties of (2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 119193969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).