benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate

C18H19IN2O3 — CID 114275002

IUPACbenzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate
SMILESCc1ccc(I)cc1NC(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C18H19IN2O3/c1-12-7-8-14(19)9-16(12)21-18(23)15(20)10-17(22)24-11-13-5-3-2-4-6-13/h2-9,15H,10-11,20H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyHXVXWVOBMUIDJA-HNNXBMFYSA-N
MW438.27 g/mol
LogP3.00
Rot. Bonds6

About benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate

benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate (PubChem CID 114275002) has the molecular formula C18H19IN2O3 and a molecular weight of 438.27 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate
PubChem CID114275002
Molecular FormulaC18H19IN2O3
Molecular Weight438.27 g/mol
Exact Mass438.04
IUPAC Namebenzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate
SMILESCc1ccc(I)cc1NC(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C18H19IN2O3/c1-12-7-8-14(19)9-16(12)21-18(23)15(20)10-17(22)24-11-13-5-3-2-4-6-13/h2-9,15H,10-11,20H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyHXVXWVOBMUIDJA-HNNXBMFYSA-N
XLogP3.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide
CID 104983994
2-amino-N-(4-iodo-2-methylphenyl)-3-phenylpropanamide
CID 43708097
benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate
CID 114274759
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate
CID 88908893
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
2-amino-N-(4-iodo-2-methylphenyl)butanediamide;hydrochloride
CID 119955707
benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride
CID 74889748
(2S)-2-amino-N-(2-methylphenyl)-3-phenylpropanamide
CID 22691205
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812
benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
CID 14373253

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate (CID 114275002) is benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate is Cc1ccc(I)cc1NC(=O)[C@@H](N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate?
The InChIKey is HXVXWVOBMUIDJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19IN2O3/c1-12-7-8-14(19)9-16(12)21-18(23)15(20)10-17(22)24-11-13-5-3-2-4-6-13/h2-9,15H,10-11,20H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate?
benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate has a molecular weight of 438.27 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 114275002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).