methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate

C26H32N2O6 — CID 177479953

IUPACmethyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O6/c1-18(2)14-21(27-26(32)34-17-20-12-8-5-9-13-20)16-23(29)24(30)28-22(25(31)33-3)15-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,27,32)(H,28,30)/t21?,22-/m0/s1
InChIKeyOUJJASFVCIORKG-KEKNWZKVSA-N
MW468.55 g/mol
LogP3.19
Rot. Bonds12

About methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate (PubChem CID 177479953) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate
PubChem CID177479953
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Namemethyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O6/c1-18(2)14-21(27-26(32)34-17-20-12-8-5-9-13-20)16-23(29)24(30)28-22(25(31)33-3)15-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,27,32)(H,28,30)/t21?,22-/m0/s1
InChIKeyOUJJASFVCIORKG-KEKNWZKVSA-N
XLogP3.19
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate
CID 102224727
methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
CID 11798387
methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate (CID 177479953) is methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate?
The InChIKey is OUJJASFVCIORKG-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-18(2)14-21(27-26(32)34-17-20-12-8-5-9-13-20)16-23(29)24(30)28-22(25(31)33-3)15-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,27,32)(H,28,30)/t21?,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate has a molecular weight of 468.55 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 177479953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).