(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid

C18H18N2O5S — CID 88758133

IUPAC(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid
SMILESO=C(O)[C@H](COCc1ccccc1)NC(=S)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5S/c21-18(22)16(12-25-11-14-4-2-1-3-5-14)19-17(26)10-13-6-8-15(9-7-13)20(23)24/h1-9,16H,10-12H2,(H,19,26)(H,21,22)/t16-/m0/s1
InChIKeyTWRWPBMFMAKUJV-INIZCTEOSA-N
MW374.42 g/mol
LogP2.72
Rot. Bonds9

About (2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid

(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 88758133) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid
PubChem CID88758133
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid
SMILESO=C(O)[C@H](COCc1ccccc1)NC(=S)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5S/c21-18(22)16(12-25-11-14-4-2-1-3-5-14)19-17(26)10-13-6-8-15(9-7-13)20(23)24/h1-9,16H,10-12H2,(H,19,26)(H,21,22)/t16-/m0/s1
InChIKeyTWRWPBMFMAKUJV-INIZCTEOSA-N
XLogP2.72
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
CID 141127685
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate
CID 56845534
N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide
CID 23404392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid (CID 88758133) is (2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid is O=C(O)[C@H](COCc1ccccc1)NC(=S)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid?
The InChIKey is TWRWPBMFMAKUJV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-18(22)16(12-25-11-14-4-2-1-3-5-14)19-17(26)10-13-6-8-15(9-7-13)20(23)24/h1-9,16H,10-12H2,(H,19,26)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid?
(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 374.42 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 88758133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).