(2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

C23H29IN2O3 — CID 100651595

IUPAC(2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H29IN2O3/c1-4-17(3)25-23(28)21(5-2)26(15-18-9-7-6-8-10-18)22(27)16-29-20-13-11-19(24)12-14-20/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,25,28)/t17-,21-/m0/s1
InChIKeyCWXYRFYKNKRQQN-UWJYYQICSA-N
MW508.40 g/mol
LogP4.39
Rot. Bonds10

About (2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100651595) has the molecular formula C23H29IN2O3 and a molecular weight of 508.40 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100651595
Molecular FormulaC23H29IN2O3
Molecular Weight508.40 g/mol
Exact Mass508.12
IUPAC Name(2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H29IN2O3/c1-4-17(3)25-23(28)21(5-2)26(15-18-9-7-6-8-10-18)22(27)16-29-20-13-11-19(24)12-14-20/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,25,28)/t17-,21-/m0/s1
InChIKeyCWXYRFYKNKRQQN-UWJYYQICSA-N
XLogP4.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100640479
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132707479
(2R)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100640525
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132705479
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100675295
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649727
(2R)-2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100648355
2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132727932
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100664826
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100677266
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100741773
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100733835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100651595) is (2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is CWXYRFYKNKRQQN-UWJYYQICSA-N. The full InChI is InChI=1S/C23H29IN2O3/c1-4-17(3)25-23(28)21(5-2)26(15-18-9-7-6-8-10-18)22(27)16-29-20-13-11-19(24)12-14-20/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,25,28)/t17-,21-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 508.40 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100651595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).