(2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

C21H24IN3O6S — CID 46228350

IUPAC(2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1cccs1)C(=O)O
InChIInChI=1S/C21H24IN3O6S/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
InChIKeyJNZMWLDZTWGOLG-IRXDYDNUSA-N
MW573.41 g/mol
LogP2.70
Rot. Bonds12

About (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

(2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (PubChem CID 46228350) has the molecular formula C21H24IN3O6S and a molecular weight of 573.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
PubChem CID46228350
Molecular FormulaC21H24IN3O6S
Molecular Weight573.41 g/mol
Exact Mass573.04
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1cccs1)C(=O)O
InChIInChI=1S/C21H24IN3O6S/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
InChIKeyJNZMWLDZTWGOLG-IRXDYDNUSA-N
XLogP2.70
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.41
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N~2~-{[(1s)-1-Carboxy-3-(Methylsulfanyl)propyl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228323
3-{[5-(3-Guanidino-3-oxo-propyl)-thiophene-2-carbonyl]-amino}-3-phenyl-propionic acid
CID 9802663
(2S)-3-phenyl-2-[(thiophen-2-yl)formamido]propanoic acid
CID 1536646
(2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 664095
(2-morpholin-4-yl-2-oxoethyl) (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2097635
2-(4-Carboxymethyl-5-oxo-3-thiophen-2-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric acid
CID 44302782
(S)-2-(3-((S)-4-(Acetylthio)-1-carboxybutyl)ureido)-6-(4-iodobenzamido)hexanoic acid
CID 46228324
(S)-2-(3-((R)-1-Carboxy-2-(thiophen-2-yl)ethyl)ureido)-6-(4-iodobenzamido)hexanoic acid
CID 46228352
(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[(3-iodobenzoyl)amino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid
CID 72713180
(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid
CID 72713849
(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
CID 155526496
3-Phenyl-2-((thiophen-2-yl)formamido)propanoic acid
CID 3732659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (CID 46228350) is (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The InChIKey is JNZMWLDZTWGOLG-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H24IN3O6S/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid has a molecular weight of 573.41 g/mol, XLogP of 2.70, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 46228350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).