(2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid

C17H32N2O4 — CID 122100182

IUPAC(2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid
SMILESCC[C@H](C)C(NCC(=O)NCCOC1CCCCC1C)C(=O)O
InChIInChI=1S/C17H32N2O4/c1-4-12(2)16(17(21)22)19-11-15(20)18-9-10-23-14-8-6-5-7-13(14)3/h12-14,16,19H,4-11H2,1-3H3,(H,18,20)(H,21,22)/t12-,13?,14?,16?/m0/s1
InChIKeySPHXVWKOWUORRC-BAYAOMGESA-N
MW328.45 g/mol
LogP1.79
Rot. Bonds10

About (2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid (PubChem CID 122100182) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid
PubChem CID122100182
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Name(2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid
SMILESCC[C@H](C)C(NCC(=O)NCCOC1CCCCC1C)C(=O)O
InChIInChI=1S/C17H32N2O4/c1-4-12(2)16(17(21)22)19-11-15(20)18-9-10-23-14-8-6-5-7-13(14)3/h12-14,16,19H,4-11H2,1-3H3,(H,18,20)(H,21,22)/t12-,13?,14?,16?/m0/s1
InChIKeySPHXVWKOWUORRC-BAYAOMGESA-N
XLogP1.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]pentanoic acid
CID 119212218
(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 63834591
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(5-methylhexan-2-yl)urea
CID 112828680
4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672702
1-[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 56796664
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657660
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657662
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylcyclohexyl)oxyethyl]butanamide;hydrochloride
CID 119723107
3-amino-2-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylpropanamide
CID 119723102
(2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
CID 124689400
(2R)-2-[[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
CID 124693399
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid (CID 122100182) is (2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid is CC[C@H](C)C(NCC(=O)NCCOC1CCCCC1C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid?
The InChIKey is SPHXVWKOWUORRC-BAYAOMGESA-N. The full InChI is InChI=1S/C17H32N2O4/c1-4-12(2)16(17(21)22)19-11-15(20)18-9-10-23-14-8-6-5-7-13(14)3/h12-14,16,19H,4-11H2,1-3H3,(H,18,20)(H,21,22)/t12-,13?,14?,16?/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid has a molecular weight of 328.45 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-[2-(2-methylcyclohexyl)oxyethylamino]-2-oxoethyl]amino]pentanoic acid is sourced from PubChem (CID 122100182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).