methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate

C26H33N3O7 — CID 102224727

IUPACmethyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H33N3O7/c1-18(2)15-21(23(30)34-4)27-25(32)29(3)36-24(31)22(16-19-11-7-5-8-12-19)28-26(33)35-17-20-13-9-6-10-14-20/h5-14,18,21-22H,15-17H2,1-4H3,(H,27,32)(H,28,33)/t21-,22-/m0/s1
InChIKeyLLNDREJTFSUOCI-VXKWHMMOSA-N
MW499.56 g/mol
LogP3.21
Rot. Bonds10

About methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate (PubChem CID 102224727) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate
PubChem CID102224727
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Namemethyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H33N3O7/c1-18(2)15-21(23(30)34-4)27-25(32)29(3)36-24(31)22(16-19-11-7-5-8-12-19)28-26(33)35-17-20-13-9-6-10-14-20/h5-14,18,21-22H,15-17H2,1-4H3,(H,27,32)(H,28,33)/t21-,22-/m0/s1
InChIKeyLLNDREJTFSUOCI-VXKWHMMOSA-N
XLogP3.21
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280
(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 18659614
methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate
CID 177479953
2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
CID 53360606
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate (CID 102224727) is methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)N(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate?
The InChIKey is LLNDREJTFSUOCI-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-18(2)15-21(23(30)34-4)27-25(32)29(3)36-24(31)22(16-19-11-7-5-8-12-19)28-26(33)35-17-20-13-9-6-10-14-20/h5-14,18,21-22H,15-17H2,1-4H3,(H,27,32)(H,28,33)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate has a molecular weight of 499.56 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate is sourced from PubChem (CID 102224727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).