methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate

C19H23FN4O5S — CID 176990215

IUPACmethyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate
SMILESCOC(=O)[C@@H](Nc1ncccc1[N+](=O)[O-])[C@H](N[S@@](=O)C(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C19H23FN4O5S/c1-19(2,3)30(28)23-15(12-7-5-8-13(20)11-12)16(18(25)29-4)22-17-14(24(26)27)9-6-10-21-17/h5-11,15-16,23H,1-4H3,(H,21,22)/t15-,16+,30+/m1/s1
InChIKeyNTDRYJLSYACVDW-KKUWSCMFSA-N
MW438.48 g/mol
LogP2.88
Rot. Bonds8

About methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate

methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate (PubChem CID 176990215) has the molecular formula C19H23FN4O5S and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate
PubChem CID176990215
Molecular FormulaC19H23FN4O5S
Molecular Weight438.48 g/mol
Exact Mass438.14
IUPAC Namemethyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate
SMILESCOC(=O)[C@@H](Nc1ncccc1[N+](=O)[O-])[C@H](N[S@@](=O)C(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C19H23FN4O5S/c1-19(2,3)30(28)23-15(12-7-5-8-13(20)11-12)16(18(25)29-4)22-17-14(24(26)27)9-6-10-21-17/h5-11,15-16,23H,1-4H3,(H,21,22)/t15-,16+,30+/m1/s1
InChIKeyNTDRYJLSYACVDW-KKUWSCMFSA-N
XLogP2.88
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.88
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

ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate
CID 151343922
3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 51107792
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
(2R)-N,3,3-trimethyl-2-[(3-nitro-2-pyridinyl)amino]butanamide
CID 28908227
tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
CID 71565361
3-[(3-nitro-2-pyridinyl)amino]butanamide
CID 115647564
N-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]-3-nitropyridin-2-amine
CID 66962669
N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-nitropyridin-2-amine
CID 68572505
6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471472
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 122158489
1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
CID 133307479
1-(4-fluorophenoxy)-3-[(3-nitro-2-pyridinyl)amino]propan-2-ol
CID 47072410

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate (CID 176990215) is methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate is COC(=O)[C@@H](Nc1ncccc1[N+](=O)[O-])[C@H](N[S@@](=O)C(C)(C)C)c1cccc(F)c1.
What is the InChIKey of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate?
The InChIKey is NTDRYJLSYACVDW-KKUWSCMFSA-N. The full InChI is InChI=1S/C19H23FN4O5S/c1-19(2,3)30(28)23-15(12-7-5-8-13(20)11-12)16(18(25)29-4)22-17-14(24(26)27)9-6-10-21-17/h5-11,15-16,23H,1-4H3,(H,21,22)/t15-,16+,30+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate?
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate has a molecular weight of 438.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 176990215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).