ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate

C31H36FN3O7 — CID 140874867

IUPACethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H36FN3O7/c1-2-41-29(37)27(15-19-3-7-24(32)8-4-19)33-28(36)26(14-20-5-9-25(10-6-20)35(39)40)34-30(38)42-31-16-21-11-22(17-31)13-23(12-21)18-31/h3-10,21-23,26-27H,2,11-18H2,1H3,(H,33,36)(H,34,38)/t21?,22?,23?,26-,27-,31?/m0/s1
InChIKeyKNOKBEMREDUNBB-QHWXWQBDSA-N
MW581.64 g/mol
LogP4.63
Rot. Bonds11

About ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate

ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 140874867) has the molecular formula C31H36FN3O7 and a molecular weight of 581.64 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID140874867
Molecular FormulaC31H36FN3O7
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Nameethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H36FN3O7/c1-2-41-29(37)27(15-19-3-7-24(32)8-4-19)33-28(36)26(14-20-5-9-25(10-6-20)35(39)40)34-30(38)42-31-16-21-11-22(17-31)13-23(12-21)18-31/h3-10,21-23,26-27H,2,11-18H2,1H3,(H,33,36)(H,34,38)/t21?,22?,23?,26-,27-,31?/m0/s1
InChIKeyKNOKBEMREDUNBB-QHWXWQBDSA-N
XLogP4.63
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate
CID 139720749
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate
CID 22173579
3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
CID 134540571
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 44784119
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 122689727
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate (CID 140874867) is ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is KNOKBEMREDUNBB-QHWXWQBDSA-N. The full InChI is InChI=1S/C31H36FN3O7/c1-2-41-29(37)27(15-19-3-7-24(32)8-4-19)33-28(36)26(14-20-5-9-25(10-6-20)35(39)40)34-30(38)42-31-16-21-11-22(17-31)13-23(12-21)18-31/h3-10,21-23,26-27H,2,11-18H2,1H3,(H,33,36)(H,34,38)/t21?,22?,23?,26-,27-,31?/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate?
ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 581.64 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 140874867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).