(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C25H33N3O6 — CID 100664759

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C25H33N3O6/c1-6-18(4)26-25(30)21(7-2)27(15-19-11-9-8-10-17(19)3)24(29)16-34-20-12-13-22(28(31)32)23(14-20)33-5/h8-14,18,21H,6-7,15-16H2,1-5H3,(H,26,30)/t18-,21+/m1/s1
InChIKeyCBCXWQNTHNVVDP-NQIIRXRSSA-N
MW471.55 g/mol
LogP4.01
Rot. Bonds12

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100664759) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID100664759
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C25H33N3O6/c1-6-18(4)26-25(30)21(7-2)27(15-19-11-9-8-10-17(19)3)24(29)16-34-20-12-13-22(28(31)32)23(14-20)33-5/h8-14,18,21H,6-7,15-16H2,1-5H3,(H,26,30)/t18-,21+/m1/s1
InChIKeyCBCXWQNTHNVVDP-NQIIRXRSSA-N
XLogP4.01
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.01
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'}

Analyze (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
CID 132732742
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
CID 100741762
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100654108
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100672902
N-butan-2-yl-2-[[2-(3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132707029
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100664826
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100662691
N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132675740
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 100574297
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132668724

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 100664759) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is CBCXWQNTHNVVDP-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-6-18(4)26-25(30)21(7-2)27(15-19-11-9-8-10-17(19)3)24(29)16-34-20-12-13-22(28(31)32)23(14-20)33-5/h8-14,18,21H,6-7,15-16H2,1-5H3,(H,26,30)/t18-,21+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 471.55 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100664759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).