methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate

C11H11ClINO4 — CID 104964307

IUPACmethyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C11H11ClINO4/c1-18-11(17)9(5-15)14-10(16)6-2-3-8(13)7(12)4-6/h2-4,9,15H,5H2,1H3,(H,14,16)
InChIKeyWXTLEIIDGYUNEP-UHFFFAOYSA-N
MW383.57 g/mol
LogP1.21
Rot. Bonds4

About methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate

methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate (PubChem CID 104964307) has the molecular formula C11H11ClINO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
PubChem CID104964307
Molecular FormulaC11H11ClINO4
Molecular Weight383.57 g/mol
Exact Mass382.94
IUPAC Namemethyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C11H11ClINO4/c1-18-11(17)9(5-15)14-10(16)6-2-3-8(13)7(12)4-6/h2-4,9,15H,5H2,1H3,(H,14,16)
InChIKeyWXTLEIIDGYUNEP-UHFFFAOYSA-N
XLogP1.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.57
LogP ≤ 51.21
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

methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate
CID 113251860
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
3-chloro-4-iodo-N-methoxybenzamide
CID 103734914
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-4-iodobenzamide
CID 103851083
3-chloro-4-iodo-N-(3-methylpentan-2-yl)benzamide
CID 103221997
3-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-iodobenzamide
CID 106182456
methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate
CID 68641791
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate (CID 104964307) is methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate?
The InChIKey is WXTLEIIDGYUNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClINO4/c1-18-11(17)9(5-15)14-10(16)6-2-3-8(13)7(12)4-6/h2-4,9,15H,5H2,1H3,(H,14,16).
What are the key properties of methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate?
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate has a molecular weight of 383.57 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 104964307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).