(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid

C12H21NO3 — CID 103790464

IUPAC(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCC1CC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-8(2)11(12(15)16)13-10(14)7-6-9-4-5-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,11-/m0/s1
InChIKeyYKXCQCZGZODFBT-KWQFWETISA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds7

About (2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid

(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid (PubChem CID 103790464) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
PubChem CID103790464
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCC1CC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-8(2)11(12(15)16)13-10(14)7-6-9-4-5-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,11-/m0/s1
InChIKeyYKXCQCZGZODFBT-KWQFWETISA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-cyclobutylpropanoylamino)-3-methylpentanoic acid
CID 120520784
2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
(2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid
CID 119194038
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
CID 119360684
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
3-(4-aminocyclohexyl)-N-(3-methylpentan-2-yl)propanamide
CID 55117162
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S,3S)-2-[[2-(cyclopropylamino)acetyl]amino]-3-methylpentanoic acid
CID 61172077
(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid
CID 110837593
(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
CID 83145180
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid (CID 103790464) is (2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CCC1CC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid?
The InChIKey is YKXCQCZGZODFBT-KWQFWETISA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-8(2)11(12(15)16)13-10(14)7-6-9-4-5-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 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-cyclopropylpropanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 103790464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).