(2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid

C21H31NO4 — CID 156884478

IUPAC(2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(Cc1ccccc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C21H31NO4/c1-15(2)13-18(20(23)24)22-21(25)26-19(17-11-7-4-8-12-17)14-16-9-5-3-6-10-16/h3,5-6,9-10,15,17-19H,4,7-8,11-14H2,1-2H3,(H,22,25)(H,23,24)/t18-,19?/m0/s1
InChIKeyNYURFCPRVOIQAV-OYKVQYDMSA-N
MW361.48 g/mol
LogP4.40
Rot. Bonds8

About (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid

(2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid (PubChem CID 156884478) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid
PubChem CID156884478
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(Cc1ccccc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C21H31NO4/c1-15(2)13-18(20(23)24)22-21(25)26-19(17-11-7-4-8-12-17)14-16-9-5-3-6-10-16/h3,5-6,9-10,15,17-19H,4,7-8,11-14H2,1-2H3,(H,22,25)(H,23,24)/t18-,19?/m0/s1
InChIKeyNYURFCPRVOIQAV-OYKVQYDMSA-N
XLogP4.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoate
CID 156884413
[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680452
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
CID 53360606
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91034805
N-(1-cyclopentyl-2-phenylethyl)-2-methyl-3-methylsulfanylpropanamide
CID 86902888
CID 67335724
CID 67335724
benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
CID 10665277
(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70478898
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid (CID 156884478) is (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)OC(Cc1ccccc1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid?
The InChIKey is NYURFCPRVOIQAV-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H31NO4/c1-15(2)13-18(20(23)24)22-21(25)26-19(17-11-7-4-8-12-17)14-16-9-5-3-6-10-16/h3,5-6,9-10,15,17-19H,4,7-8,11-14H2,1-2H3,(H,22,25)(H,23,24)/t18-,19?/m0/s1.
What are the key properties of (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid?
(2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid has a molecular weight of 361.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 156884478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).