(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid

C16H28N2O4 — CID 119359472

IUPAC(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H28N2O4/c1-10(2)14(16(21)22)18-15(20)11(3)17-13(19)9-12-7-5-4-6-8-12/h10-12,14H,4-9H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11?,14-/m0/s1
InChIKeyLPJFSWFLGXEYSL-IAXJKZSUSA-N
MW312.41 g/mol
LogP1.69
Rot. Bonds7

About (2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid

(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 119359472) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid
PubChem CID119359472
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H28N2O4/c1-10(2)14(16(21)22)18-15(20)11(3)17-13(19)9-12-7-5-4-6-8-12/h10-12,14H,4-9H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11?,14-/m0/s1
InChIKeyLPJFSWFLGXEYSL-IAXJKZSUSA-N
XLogP1.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978
2-[(2-cyclohexylacetyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 51103870
(2R)-2-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 119369009
N-[(2S)-1-aminopropan-2-yl]-2-[(2-cyclohexylacetyl)amino]propanamide;hydrochloride
CID 120508255
N-(3-aminobutyl)-2-[(2-cyclohexylacetyl)amino]propanamide
CID 119499014
6-[2-[(2-cyclohexylacetyl)amino]propanoylamino]hexanoic acid
CID 119219690
(2R)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoic acid
CID 104928854
methyl (2S)-2-[(2-cyclopentylacetyl)amino]propanoate
CID 54564390
2-[(2-cycloheptylacetyl)amino]butanoic acid
CID 115909894
N-(1-chloro-3-methylbutan-2-yl)-2-cyclopentylacetamide
CID 114305487
N-(1-chloro-4-methylpentan-3-yl)-2-cycloheptylacetamide
CID 106354818
1-[2-[(2-cyclohexylacetyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 119175764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid (CID 119359472) is (2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)CC1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid?
The InChIKey is LPJFSWFLGXEYSL-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-10(2)14(16(21)22)18-15(20)11(3)17-13(19)9-12-7-5-4-6-8-12/h10-12,14H,4-9H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid?
(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 312.41 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119359472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).