(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide

C23H28FN3O6 — CID 100574297

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H28FN3O6/c1-5-15(2)25-23(29)16(3)26(13-17-6-8-18(24)9-7-17)22(28)14-33-19-10-11-20(27(30)31)21(12-19)32-4/h6-12,15-16H,5,13-14H2,1-4H3,(H,25,29)/t15-,16-/m0/s1
InChIKeyHTPUUAPWMTXSJM-HOTGVXAUSA-N
MW461.49 g/mol
LogP3.45
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide (PubChem CID 100574297) has the molecular formula C23H28FN3O6 and a molecular weight of 461.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
PubChem CID100574297
Molecular FormulaC23H28FN3O6
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H28FN3O6/c1-5-15(2)25-23(29)16(3)26(13-17-6-8-18(24)9-7-17)22(28)14-33-19-10-11-20(27(30)31)21(12-19)32-4/h6-12,15-16H,5,13-14H2,1-4H3,(H,25,29)/t15-,16-/m0/s1
InChIKeyHTPUUAPWMTXSJM-HOTGVXAUSA-N
XLogP3.45
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide
CID 132666032
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 100589913
(2S)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651540
(2R)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651517
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575098
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132675738
(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide
CID 100653939
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 132668728
N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132617484
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 100574307
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201455
N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132675740

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide (CID 100574297) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide?
The InChIKey is HTPUUAPWMTXSJM-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H28FN3O6/c1-5-15(2)25-23(29)16(3)26(13-17-6-8-18(24)9-7-17)22(28)14-33-19-10-11-20(27(30)31)21(12-19)32-4/h6-12,15-16H,5,13-14H2,1-4H3,(H,25,29)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide has a molecular weight of 461.49 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100574297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).