methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate

C19H26N2O5 — CID 162637072

IUPACmethyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)[C@H](O)C1
InChIInChI=1S/C19H26N2O5/c1-26-18(24)9-10-20-19(25)14-7-8-15(16(22)12-14)21-17(23)11-13-5-3-2-4-6-13/h2-6,14-16,22H,7-12H2,1H3,(H,20,25)(H,21,23)/t14-,15+,16+/m0/s1
InChIKeyMGBDBWMJECGYBT-ARFHVFGLSA-N
MW362.43 g/mol
LogP0.55
Rot. Bonds7

About methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate

methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate (PubChem CID 162637072) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate
PubChem CID162637072
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namemethyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)[C@H](O)C1
InChIInChI=1S/C19H26N2O5/c1-26-18(24)9-10-20-19(25)14-7-8-15(16(22)12-14)21-17(23)11-13-5-3-2-4-6-13/h2-6,14-16,22H,7-12H2,1H3,(H,20,25)(H,21,23)/t14-,15+,16+/m0/s1
InChIKeyMGBDBWMJECGYBT-ARFHVFGLSA-N
XLogP0.55
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate with MolForge

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Related Compounds

methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate
CID 56950351
methyl 3-[[(1S,3R,4R)-3-methoxy-4-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexanecarbonyl]amino]propanoate
CID 157017891
(1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 156585035
cis-(1R,3S)-3-[3-[(2-phenylacetyl)amino]propanoylamino]cyclopentane-1-carboxylic acid
CID 120678404
N-[2-(3-phenylpropanoylamino)ethyl]cyclopropanecarboxamide
CID 51165684
N-(2-methylcyclohexyl)-3-[(2-phenylacetyl)amino]propanamide
CID 24593173
benzyl 3-[[(3R)-pyrrolidine-3-carbonyl]amino]propanoate
CID 54157501
(1S,3R,4R)-3-hydroxy-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide
CID 155910124
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate
CID 163340988
(1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid
CID 118576104
formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide
CID 163341722

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate (CID 162637072) is methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)[C@H](O)C1.
What is the InChIKey of methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate?
The InChIKey is MGBDBWMJECGYBT-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-26-18(24)9-10-20-19(25)14-7-8-15(16(22)12-14)21-17(23)11-13-5-3-2-4-6-13/h2-6,14-16,22H,7-12H2,1H3,(H,20,25)(H,21,23)/t14-,15+,16+/m0/s1.
What are the key properties of methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate?
methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 362.43 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 162637072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).