6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid

C19H29IN2O3 — CID 177080541

IUPAC6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NC(CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C19H29IN2O3/c1-14(2)22-17(19(24)25)7-3-4-13-21-18(23)8-5-6-15-9-11-16(20)12-10-15/h9-12,14,17,22H,3-8,13H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyUTXLUPAARCPSQP-UHFFFAOYSA-N
MW460.36 g/mol
LogP3.35
Rot. Bonds12

About 6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid

6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid (PubChem CID 177080541) has the molecular formula C19H29IN2O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
PubChem CID177080541
Molecular FormulaC19H29IN2O3
Molecular Weight460.36 g/mol
Exact Mass460.12
IUPAC Name6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NC(CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C19H29IN2O3/c1-14(2)22-17(19(24)25)7-3-4-13-21-18(23)8-5-6-15-9-11-16(20)12-10-15/h9-12,14,17,22H,3-8,13H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyUTXLUPAARCPSQP-UHFFFAOYSA-N
XLogP3.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 53.35
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

(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
(2S)-2-[(4-ethynylbenzoyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 166632398
4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 174055126
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
6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
CID 170776958
5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid
CID 171064970
methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098
2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
CID 58107663
2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-(3-methoxypropanoylamino)hexanoic acid
CID 58078462
6-(4-iodophenyl)-N-[2-(methylamino)ethyl]hexanamide
CID 119500842

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid?
The IUPAC name of 6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid (CID 177080541) is 6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid.
What is the SMILES notation for 6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid?
The canonical SMILES for 6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid is CC(C)NC(CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid?
The InChIKey is UTXLUPAARCPSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29IN2O3/c1-14(2)22-17(19(24)25)7-3-4-13-21-18(23)8-5-6-15-9-11-16(20)12-10-15/h9-12,14,17,22H,3-8,13H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid?
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid has a molecular weight of 460.36 g/mol, XLogP of 3.35, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid is sourced from PubChem (CID 177080541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).