(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide

C22H26ClN3O4 — CID 100713816

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H26ClN3O4/c1-15(2)13-24-22(28)16(3)25(14-17-7-6-9-19(23)11-17)21(27)12-18-8-4-5-10-20(18)26(29)30/h4-11,15-16H,12-14H2,1-3H3,(H,24,28)/t16-/m0/s1
InChIKeySSQQZKUMXNGEBA-INIZCTEOSA-N
MW431.92 g/mol
LogP3.98
Rot. Bonds9

About (2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100713816) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100713816
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H26ClN3O4/c1-15(2)13-24-22(28)16(3)25(14-17-7-6-9-19(23)11-17)21(27)12-18-8-4-5-10-20(18)26(29)30/h4-11,15-16H,12-14H2,1-3H3,(H,24,28)/t16-/m0/s1
InChIKeySSQQZKUMXNGEBA-INIZCTEOSA-N
XLogP3.98
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132947605
2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 133204820
2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132660686
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132662137
2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132671415
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100503693
2-[[2-(3-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132705614
2-[(3-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 133151771
2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132714501
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100717869
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methylpropanamide
CID 132659103
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100510404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100713816) is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is SSQQZKUMXNGEBA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-15(2)13-24-22(28)16(3)25(14-17-7-6-9-19(23)11-17)21(27)12-18-8-4-5-10-20(18)26(29)30/h4-11,15-16H,12-14H2,1-3H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 431.92 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100713816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).