methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate

C17H25IN2O3 — CID 175318185

IUPACmethyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)CCCc1ccc(I)cc1
InChIInChI=1S/C17H25IN2O3/c1-23-17(22)15(6-2-3-12-19)20-16(21)7-4-5-13-8-10-14(18)11-9-13/h8-11,15H,2-7,12,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyMDLXORDYTSKBCE-HNNXBMFYSA-N
MW432.30 g/mol
LogP2.40
Rot. Bonds10

About methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate

methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate (PubChem CID 175318185) has the molecular formula C17H25IN2O3 and a molecular weight of 432.30 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
PubChem CID175318185
Molecular FormulaC17H25IN2O3
Molecular Weight432.30 g/mol
Exact Mass432.09
IUPAC Namemethyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)CCCc1ccc(I)cc1
InChIInChI=1S/C17H25IN2O3/c1-23-17(22)15(6-2-3-12-19)20-16(21)7-4-5-13-8-10-14(18)11-9-13/h8-11,15H,2-7,12,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyMDLXORDYTSKBCE-HNNXBMFYSA-N
XLogP2.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 170325268
4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 174055126
methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate
CID 91067270
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid
CID 177221402
4-(4-iodophenyl)-N-methylbutanamide
CID 148600520
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate
CID 86585326

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate (CID 175318185) is methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate is COC(=O)[C@H](CCCCN)NC(=O)CCCc1ccc(I)cc1.
What is the InChIKey of methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate?
The InChIKey is MDLXORDYTSKBCE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25IN2O3/c1-23-17(22)15(6-2-3-12-19)20-16(21)7-4-5-13-8-10-14(18)11-9-13/h8-11,15H,2-7,12,19H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate?
methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate has a molecular weight of 432.30 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate is sourced from PubChem (CID 175318185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).