(2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

C23H29N3O6 — CID 100726089

IUPAC(2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCOc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O6/c1-16(2)24-23(28)17(3)25(13-12-18-8-6-5-7-9-18)22(27)15-32-19-10-11-20(26(29)30)21(14-19)31-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,24,28)/t17-/m1/s1
InChIKeyBIZWQQDSYNGQBW-QGZVFWFLSA-N
MW443.50 g/mol
LogP2.97
Rot. Bonds11

About (2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (PubChem CID 100726089) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
PubChem CID100726089
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCOc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O6/c1-16(2)24-23(28)17(3)25(13-12-18-8-6-5-7-9-18)22(27)15-32-19-10-11-20(26(29)30)21(14-19)31-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,24,28)/t17-/m1/s1
InChIKeyBIZWQQDSYNGQBW-QGZVFWFLSA-N
XLogP2.97
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.97
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-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132718886
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195398
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201455
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 132668728
N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
CID 132722600
2-[[2-(3,4-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132660393
2-[[2-(3,5-dimethoxyphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132668377
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100550118
(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
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679737
(2R)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100724639

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (CID 100726089) is (2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is COc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is BIZWQQDSYNGQBW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-16(2)24-23(28)17(3)25(13-12-18-8-6-5-7-9-18)22(27)15-32-19-10-11-20(26(29)30)21(14-19)31-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,24,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 443.50 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100726089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).