(2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid

C15H27NO4 — CID 97324604

IUPAC(2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid
SMILESCCN(C[C@H](C)C(=O)O)C(=O)CO[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C15H27NO4/c1-4-16(9-12(3)15(18)19)14(17)10-20-13-8-6-5-7-11(13)2/h11-13H,4-10H2,1-3H3,(H,18,19)/t11-,12-,13+/m0/s1
InChIKeyXTEPQQVHOYSZNX-RWMBFGLXSA-N
MW285.38 g/mol
LogP2.15
Rot. Bonds7

About (2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid

(2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid (PubChem CID 97324604) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid
PubChem CID97324604
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid
SMILESCCN(C[C@H](C)C(=O)O)C(=O)CO[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C15H27NO4/c1-4-16(9-12(3)15(18)19)14(17)10-20-13-8-6-5-7-11(13)2/h11-13H,4-10H2,1-3H3,(H,18,19)/t11-,12-,13+/m0/s1
InChIKeyXTEPQQVHOYSZNX-RWMBFGLXSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl-[2-(2-methylcyclohexyl)oxyacetyl]amino]acetic acid
CID 119954564
2-[benzyl-[2-(2-methylcyclohexyl)oxyacetyl]amino]acetic acid
CID 119197073
3-[(2-aminoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62852267
(2R)-2-[[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
CID 124693399
(2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
CID 124689400
3-[2-cyclopentyloxyethylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 63834760
1-(2-methylcyclohexyl)oxybutan-2-one
CID 62040617
3-methyl-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]pentanoic acid
CID 119212218
2-[methyl-[2-(2-methylcyclohexyl)oxyethyl]amino]propanoic acid;hydrochloride
CID 119913474
3-[ethyl-[2-(propan-2-ylamino)acetyl]amino]-2-methylpropanoic acid
CID 62853903
N-(3-aminopropyl)-N-methyl-2-(2-methylcyclohexyl)oxyacetamide
CID 43254220
(3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid
CID 98851450

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid (CID 97324604) is (2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid is CCN(C[C@H](C)C(=O)O)C(=O)CO[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid?
The InChIKey is XTEPQQVHOYSZNX-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H27NO4/c1-4-16(9-12(3)15(18)19)14(17)10-20-13-8-6-5-7-11(13)2/h11-13H,4-10H2,1-3H3,(H,18,19)/t11-,12-,13+/m0/s1.
What are the key properties of (2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid?
(2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid has a molecular weight of 285.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 97324604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).