(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C24H31IN2O3 — CID 100675295

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C24H31IN2O3/c1-5-18(4)26-24(29)22(6-2)27(15-19-9-7-8-17(3)14-19)23(28)16-30-21-12-10-20(25)11-13-21/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22+/m0/s1
InChIKeySVHQMGNYWIORLV-PGRDOPGGSA-N
MW522.43 g/mol
LogP4.70
Rot. Bonds10

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100675295) has the molecular formula C24H31IN2O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100675295
Molecular FormulaC24H31IN2O3
Molecular Weight522.43 g/mol
Exact Mass522.14
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C24H31IN2O3/c1-5-18(4)26-24(29)22(6-2)27(15-19-9-7-8-17(3)14-19)23(28)16-30-21-12-10-20(25)11-13-21/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22+/m0/s1
InChIKeySVHQMGNYWIORLV-PGRDOPGGSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 54.70
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-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651595
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100673689
(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652517
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 100733835
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100666925
(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-[[2-(4-iodophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100664826
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100672825
N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227652
N-butan-2-yl-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132707034
(2R)-2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100648355
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132713682

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100675295) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is SVHQMGNYWIORLV-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H31IN2O3/c1-5-18(4)26-24(29)22(6-2)27(15-19-9-7-8-17(3)14-19)23(28)16-30-21-12-10-20(25)11-13-21/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 522.43 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100675295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).