[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate

C28H36N2O4 — CID 10139735

IUPAC[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
SMILESCC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(=O)[C@@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2O4/c1-19(2)22-13-15-23(16-14-22)26(31)30-25(18-21-11-7-4-8-12-21)28(33)34-27(32)24(29)17-20-9-5-3-6-10-20/h3-12,19,22-25H,13-18,29H2,1-2H3,(H,30,31)/t22?,23?,24-,25-/m0/s1
InChIKeyAKHCDDNOKUTTCI-OVKIHRCZSA-N
MW464.61 g/mol
LogP3.82
Rot. Bonds9

About [(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate

[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 10139735) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is [(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
PubChem CID10139735
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
SMILESCC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(=O)[C@@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2O4/c1-19(2)22-13-15-23(16-14-22)26(31)30-25(18-21-11-7-4-8-12-21)28(33)34-27(32)24(29)17-20-9-5-3-6-10-20/h3-12,19,22-25H,13-18,29H2,1-2H3,(H,30,31)/t22?,23?,24-,25-/m0/s1
InChIKeyAKHCDDNOKUTTCI-OVKIHRCZSA-N
XLogP3.82
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
[3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
CID 118726960
[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
CID 67447485
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829750
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829698
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate (CID 10139735) is [(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate is CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(=O)[C@@H](N)Cc2ccccc2)CC1.
What is the InChIKey of [(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is AKHCDDNOKUTTCI-OVKIHRCZSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-19(2)22-13-15-23(16-14-22)26(31)30-25(18-21-11-7-4-8-12-21)28(33)34-27(32)24(29)17-20-9-5-3-6-10-20/h3-12,19,22-25H,13-18,29H2,1-2H3,(H,30,31)/t22?,23?,24-,25-/m0/s1.
What are the key properties of [(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate?
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 464.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 10139735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).