(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid

C17H25IN2O3 — CID 163386296

IUPAC(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
SMILESCN[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C17H25IN2O3/c1-19-15(17(22)23)6-2-3-12-20-16(21)7-4-5-13-8-10-14(18)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyRSZHOQNDYBXECE-OAHLLOKOSA-N
MW432.30 g/mol
LogP2.57
Rot. Bonds11

About (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid

(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid (PubChem CID 163386296) has the molecular formula C17H25IN2O3 and a molecular weight of 432.30 g/mol. Its IUPAC name is (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
PubChem CID163386296
Molecular FormulaC17H25IN2O3
Molecular Weight432.30 g/mol
Exact Mass432.09
IUPAC Name(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
SMILESCN[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C17H25IN2O3/c1-19-15(17(22)23)6-2-3-12-20-16(21)7-4-5-13-8-10-14(18)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyRSZHOQNDYBXECE-OAHLLOKOSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 166632398
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 174055126
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
6-(4-iodophenyl)-N-[2-(methylamino)ethyl]hexanamide
CID 119500842
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167106826
4-(4-iodophenyl)-N-methylbutanamide
CID 148600520
2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
CID 58107663
6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
CID 170776958
N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 163386284

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid?
The IUPAC name of (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid (CID 163386296) is (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid?
The canonical SMILES for (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid is CN[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O.
What is the InChIKey of (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid?
The InChIKey is RSZHOQNDYBXECE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25IN2O3/c1-19-15(17(22)23)6-2-3-12-20-16(21)7-4-5-13-8-10-14(18)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid?
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid has a molecular weight of 432.30 g/mol, XLogP of 2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 163386296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).