ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate

C29H38N4O7 — CID 173131450

IUPACethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(C(=NC(=O)OC(C)(C)CN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H38N4O7/c1-7-38-24(34)22(17-19-11-9-8-10-12-19)32-26(36)31-21-15-13-20(14-16-21)23(25(35)39-28(2,3)4)33-27(37)40-29(5,6)18-30/h8-16,22H,7,17-18,30H2,1-6H3,(H2,31,32,36)
InChIKeyTXSOOZNPOVXBLG-UHFFFAOYSA-N
MW554.64 g/mol
LogP3.99
Rot. Bonds10

About ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate

ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 173131450) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate
PubChem CID173131450
Molecular FormulaC29H38N4O7
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Nameethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(C(=NC(=O)OC(C)(C)CN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H38N4O7/c1-7-38-24(34)22(17-19-11-9-8-10-12-19)32-26(36)31-21-15-13-20(14-16-21)23(25(35)39-28(2,3)4)33-27(37)40-29(5,6)18-30/h8-16,22H,7,17-18,30H2,1-6H3,(H2,31,32,36)
InChIKeyTXSOOZNPOVXBLG-UHFFFAOYSA-N
XLogP3.99
TPSA158.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-(diazenecarbonyl)phenyl]carbamoylamino]-3-phenylpropanoate
CID 141042281
tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate
CID 137435192
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenyl]carbamoylamino]-3-phenylpropanoate
CID 69435159
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate
CID 59103872
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 158489629
ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 69009769
sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid
CID 173131559
ethyl 3-[4-[(2-cyanoacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168523359
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 173131450) is ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(C(=NC(=O)OC(C)(C)CN)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is TXSOOZNPOVXBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-7-38-24(34)22(17-19-11-9-8-10-12-19)32-26(36)31-21-15-13-20(14-16-21)23(25(35)39-28(2,3)4)33-27(37)40-29(5,6)18-30/h8-16,22H,7,17-18,30H2,1-6H3,(H2,31,32,36).
What are the key properties of ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate?
ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 554.64 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[N-(1-amino-2-methylpropan-2-yl)oxycarbonyl-C-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 173131450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).