methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate

C13H16INO4 — CID 25139376

IUPACmethyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate
SMILESCOC(=O)C[C@@H](CI)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16INO4/c1-18-11-5-3-9(4-6-11)13(17)15-10(8-14)7-12(16)19-2/h3-6,10H,7-8H2,1-2H3,(H,15,17)/t10-/m0/s1
InChIKeyDYSWJPJLKKMHOS-JTQLQIEISA-N
MW377.18 g/mol
LogP1.79
Rot. Bonds6

About methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate

methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate (PubChem CID 25139376) has the molecular formula C13H16INO4 and a molecular weight of 377.18 g/mol. Its IUPAC name is methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate
PubChem CID25139376
Molecular FormulaC13H16INO4
Molecular Weight377.18 g/mol
Exact Mass377.01
IUPAC Namemethyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate
SMILESCOC(=O)C[C@@H](CI)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16INO4/c1-18-11-5-3-9(4-6-11)13(17)15-10(8-14)7-12(16)19-2/h3-6,10H,7-8H2,1-2H3,(H,15,17)/t10-/m0/s1
InChIKeyDYSWJPJLKKMHOS-JTQLQIEISA-N
XLogP1.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate
CID 25140798
methyl (3R)-3-amino-4-[(4-methoxybenzoyl)amino]butanoate
CID 70338276
N-(1-chlorobutan-2-yl)-4-methoxybenzamide
CID 114294761
N-(1-hydroxy-3-methoxypropan-2-yl)-4-methoxybenzamide
CID 114078956
(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
CID 139979888
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
methyl (3R)-3-(4-methoxyphenyl)-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]propanoate
CID 94017389
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
3-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324
4-methoxy-N-penta-1,4-dien-3-ylbenzamide
CID 138979446

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate?
The IUPAC name of methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate (CID 25139376) is methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate.
What is the SMILES notation for methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate?
The canonical SMILES for methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate is COC(=O)C[C@@H](CI)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate?
The InChIKey is DYSWJPJLKKMHOS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16INO4/c1-18-11-5-3-9(4-6-11)13(17)15-10(8-14)7-12(16)19-2/h3-6,10H,7-8H2,1-2H3,(H,15,17)/t10-/m0/s1.
What are the key properties of methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate?
methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate has a molecular weight of 377.18 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate is sourced from PubChem (CID 25139376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).