(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide

C23H28ClN3O4 — CID 100699446

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H28ClN3O4/c1-4-16(3)25-23(29)20(5-2)26(15-17-10-12-19(24)13-11-17)22(28)14-18-8-6-7-9-21(18)27(30)31/h6-13,16,20H,4-5,14-15H2,1-3H3,(H,25,29)/t16-,20+/m1/s1
InChIKeyKWZIYTVFGMPJIE-UZLBHIALSA-N
MW445.95 g/mol
LogP4.51
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide (PubChem CID 100699446) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
PubChem CID100699446
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H28ClN3O4/c1-4-16(3)25-23(29)20(5-2)26(15-17-10-12-19(24)13-11-17)22(28)14-18-8-6-7-9-21(18)27(30)31/h6-13,16,20H,4-5,14-15H2,1-3H3,(H,25,29)/t16-,20+/m1/s1
InChIKeyKWZIYTVFGMPJIE-UZLBHIALSA-N
XLogP4.51
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.51
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

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100688971
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100736125
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100708164
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647914
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100647928
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100698696
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100703797
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100743726
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100542019
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]butanamide
CID 100708371
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132662137
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100584719

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide (CID 100699446) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The InChIKey is KWZIYTVFGMPJIE-UZLBHIALSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-4-16(3)25-23(29)20(5-2)26(15-17-10-12-19(24)13-11-17)22(28)14-18-8-6-7-9-21(18)27(30)31/h6-13,16,20H,4-5,14-15H2,1-3H3,(H,25,29)/t16-,20+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide has a molecular weight of 445.95 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide is sourced from PubChem (CID 100699446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).