methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate

C25H30N2O7 — CID 139811804

IUPACmethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H30N2O7/c1-25(2,3)34-24(31)27-20(13-14-21(28)33-16-17-9-6-5-7-10-17)22(29)26-19-12-8-11-18(15-19)23(30)32-4/h5-12,15,20H,13-14,16H2,1-4H3,(H,26,29)(H,27,31)/t20-/m0/s1
InChIKeyNLRNAZOLMQXMSY-FQEVSTJZSA-N
MW470.52 g/mol
LogP3.83
Rot. Bonds9

About methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate

methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate (PubChem CID 139811804) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
PubChem CID139811804
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Namemethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H30N2O7/c1-25(2,3)34-24(31)27-20(13-14-21(28)33-16-17-9-6-5-7-10-17)22(29)26-19-12-8-11-18(15-19)23(30)32-4/h5-12,15,20H,13-14,16H2,1-4H3,(H,26,29)(H,27,31)/t20-/m0/s1
InChIKeyNLRNAZOLMQXMSY-FQEVSTJZSA-N
XLogP3.83
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811767
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
benzyl (4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10599871
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 5-(4-ethenylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 101269009
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811818
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate (CID 139811804) is methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
The InChIKey is NLRNAZOLMQXMSY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-25(2,3)34-24(31)27-20(13-14-21(28)33-16-17-9-6-5-7-10-17)22(29)26-19-12-8-11-18(15-19)23(30)32-4/h5-12,15,20H,13-14,16H2,1-4H3,(H,26,29)(H,27,31)/t20-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate has a molecular weight of 470.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate is sourced from PubChem (CID 139811804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).