methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C22H31N3O6 — CID 6479819

IUPACmethyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O6/c1-22(2,3)31-21(29)25-17(14-15-8-6-5-7-9-15)20(28)24-16(10-12-18(23)26)11-13-19(27)30-4/h5-9,11,13,16-17H,10,12,14H2,1-4H3,(H2,23,26)(H,24,28)(H,25,29)/b13-11+/t16-,17-/m0/s1
InChIKeyGKQPCLHPNCSOCL-NSNJOPQOSA-N
MW433.51 g/mol
LogP1.60
Rot. Bonds10

About methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6479819) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6479819
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Namemethyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O6/c1-22(2,3)31-21(29)25-17(14-15-8-6-5-7-9-15)20(28)24-16(10-12-18(23)26)11-13-19(27)30-4/h5-9,11,13,16-17H,10,12,14H2,1-4H3,(H2,23,26)(H,24,28)(H,25,29)/b13-11+/t16-,17-/m0/s1
InChIKeyGKQPCLHPNCSOCL-NSNJOPQOSA-N
XLogP1.60
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
ethyl (E)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoate
CID 5365131
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478282
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 59086113

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6479819) is methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is COC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is GKQPCLHPNCSOCL-NSNJOPQOSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-22(2,3)31-21(29)25-17(14-15-8-6-5-7-9-15)20(28)24-16(10-12-18(23)26)11-13-19(27)30-4/h5-9,11,13,16-17H,10,12,14H2,1-4H3,(H2,23,26)(H,24,28)(H,25,29)/b13-11+/t16-,17-/m0/s1.
What are the key properties of methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 433.51 g/mol, XLogP of 1.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6479819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).