4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid

C13H22I2N4O5 — CID 135352491

IUPAC4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(CCNC(=O)CI)CCNC(=O)CI
InChIInChI=1S/C13H22I2N4O5/c14-8-10(20)16-4-6-19(7-5-17-11(21)9-15)13(24)18-3-1-2-12(22)23/h1-9H2,(H,16,20)(H,17,21)(H,18,24)(H,22,23)
InChIKeyALVAMZVUJDYIPM-UHFFFAOYSA-N
MW568.15 g/mol
LogP-0.03
Rot. Bonds12

About 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid

4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid (PubChem CID 135352491) has the molecular formula C13H22I2N4O5 and a molecular weight of 568.15 g/mol. Its IUPAC name is 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid
PubChem CID135352491
Molecular FormulaC13H22I2N4O5
Molecular Weight568.15 g/mol
Exact Mass567.97
IUPAC Name4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(CCNC(=O)CI)CCNC(=O)CI
InChIInChI=1S/C13H22I2N4O5/c14-8-10(20)16-4-6-19(7-5-17-11(21)9-15)13(24)18-3-1-2-12(22)23/h1-9H2,(H,16,20)(H,17,21)(H,18,24)(H,22,23)
InChIKeyALVAMZVUJDYIPM-UHFFFAOYSA-N
XLogP-0.03
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.15
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-iodoacetyl)amino]pentanoic acid
CID 3080900
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
6-(dipropylcarbamoylamino)hexanoic acid
CID 61181306
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
7-[[2-hydroxyethyl(propyl)carbamoyl]amino]heptanoic acid
CID 61425538
6-[[butyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
CID 61447424
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
7-[[ethyl(2-hydroxyethyl)carbamoyl]amino]heptanoic acid
CID 61207638
4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid
CID 122022763
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
10-[2-(dimethylamino)ethylamino]-10-oxodecanoic acid
CID 51038800

Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid (CID 135352491) is 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)N(CCNC(=O)CI)CCNC(=O)CI.
What is the InChIKey of 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid?
The InChIKey is ALVAMZVUJDYIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22I2N4O5/c14-8-10(20)16-4-6-19(7-5-17-11(21)9-15)13(24)18-3-1-2-12(22)23/h1-9H2,(H,16,20)(H,17,21)(H,18,24)(H,22,23).
What are the key properties of 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid?
4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid has a molecular weight of 568.15 g/mol, XLogP of -0.03, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 135352491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).