(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid

C13H25NO3 — CID 119361583

IUPAC(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
SMILESCCC(CC)CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-10(6-2)8-12(15)14-11(13(16)17)7-9(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyHHPSNLMJALUJIT-NSHDSACASA-N
MW243.35 g/mol
LogP2.43
Rot. Bonds8

About (2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid

(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid (PubChem CID 119361583) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
PubChem CID119361583
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
SMILESCCC(CC)CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-10(6-2)8-12(15)14-11(13(16)17)7-9(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyHHPSNLMJALUJIT-NSHDSACASA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
CID 81087218
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291
4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119188349
(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 78952360
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoic acid
CID 112601946
(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid
CID 78976964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid (CID 119361583) is (2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid is CCC(CC)CC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid?
The InChIKey is HHPSNLMJALUJIT-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-10(6-2)8-12(15)14-11(13(16)17)7-9(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid?
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 119361583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).