(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide

C24H31N3O5 — CID 100743726

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H31N3O5/c1-5-17(3)25-24(29)21(6-2)26(16-18-10-9-12-20(14-18)32-4)23(28)15-19-11-7-8-13-22(19)27(30)31/h7-14,17,21H,5-6,15-16H2,1-4H3,(H,25,29)/t17-,21-/m0/s1
InChIKeyHTKDZIRKRNLOHE-UWJYYQICSA-N
MW441.53 g/mol
LogP3.87
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide (PubChem CID 100743726) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
PubChem CID100743726
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H31N3O5/c1-5-17(3)25-24(29)21(6-2)26(16-18-10-9-12-20(14-18)32-4)23(28)15-19-11-7-8-13-22(19)27(30)31/h7-14,17,21H,5-6,15-16H2,1-4H3,(H,25,29)/t17-,21-/m0/s1
InChIKeyHTKDZIRKRNLOHE-UWJYYQICSA-N
XLogP3.87
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132714501
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100699446
(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-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100688971
N-butan-2-yl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132721062
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-N-propan-2-ylbutanamide
CID 132703131
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100533386
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132710435
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
CID 133259990
(2R)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651517
(2S)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651540
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132726522

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide (CID 100743726) is (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
The InChIKey is HTKDZIRKRNLOHE-UWJYYQICSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-5-17(3)25-24(29)21(6-2)26(16-18-10-9-12-20(14-18)32-4)23(28)15-19-11-7-8-13-22(19)27(30)31/h7-14,17,21H,5-6,15-16H2,1-4H3,(H,25,29)/t17-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide has a molecular weight of 441.53 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide is sourced from PubChem (CID 100743726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).