methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate

C18H17N3O5S — CID 177420920

IUPACmethyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=N/Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5S/c1-26-18(23)14(11-13-7-3-2-4-8-13)20-17(22)12-19-27-16-10-6-5-9-15(16)21(24)25/h2-10,12,14H,11H2,1H3,(H,20,22)/b19-12+/t14-/m0/s1
InChIKeyFFACMIRTJKDYAG-BXUJETTOSA-N
MW387.42 g/mol
LogP2.57
Rot. Bonds8

About methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate (PubChem CID 177420920) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate
PubChem CID177420920
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Namemethyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=N/Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5S/c1-26-18(23)14(11-13-7-3-2-4-8-13)20-17(22)12-19-27-16-10-6-5-9-15(16)21(24)25/h2-10,12,14H,11H2,1H3,(H,20,22)/b19-12+/t14-/m0/s1
InChIKeyFFACMIRTJKDYAG-BXUJETTOSA-N
XLogP2.57
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 4808824
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155
methyl 2-formamido-3-phenylpropanoate
CID 595529
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339946
methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate
CID 90665321
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2R)-2-[[2-(4-methoxy-2-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9338767
methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate
CID 70115581
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
methyl 2-formamido-3-(3-nitrophenyl)propanoate
CID 23458865
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate (CID 177420920) is methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=N/Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate?
The InChIKey is FFACMIRTJKDYAG-BXUJETTOSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-26-18(23)14(11-13-7-3-2-4-8-13)20-17(22)12-19-27-16-10-6-5-9-15(16)21(24)25/h2-10,12,14H,11H2,1H3,(H,20,22)/b19-12+/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate has a molecular weight of 387.42 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 177420920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).