(2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid

C21H27IN4O9 — CID 152682917

IUPAC(2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H27IN4O9/c22-13-5-3-12(4-6-13)18(30)23-10-1-2-16(27)25-15(20(33)34)9-11-24-21(35)26-14(19(31)32)7-8-17(28)29/h3-6,14-15H,1-2,7-11H2,(H,23,30)(H,25,27)(H,28,29)(H,31,32)(H,33,34)(H2,24,26,35)/t14-,15-/m0/s1
InChIKeyZNXZMODQJJPIHM-GJZGRUSLSA-N
MW606.37 g/mol
LogP0.38
Rot. Bonds15

About (2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid (PubChem CID 152682917) has the molecular formula C21H27IN4O9 and a molecular weight of 606.37 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid
PubChem CID152682917
Molecular FormulaC21H27IN4O9
Molecular Weight606.37 g/mol
Exact Mass606.08
IUPAC Name(2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H27IN4O9/c22-13-5-3-12(4-6-13)18(30)23-10-1-2-16(27)25-15(20(33)34)9-11-24-21(35)26-14(19(31)32)7-8-17(28)29/h3-6,14-15H,1-2,7-11H2,(H,23,30)(H,25,27)(H,28,29)(H,31,32)(H,33,34)(H2,24,26,35)/t14-,15-/m0/s1
InChIKeyZNXZMODQJJPIHM-GJZGRUSLSA-N
XLogP0.38
TPSA211.23 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.37
LogP ≤ 50.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

Proglumide
CID 4922
Iofolastat
CID 24951655
N-{[(1s)-1-Carboxy-5-{[(4-Iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-Glutamic Acid
CID 24951652
Iofolastat (123I)
CID 25194767
N-benzoylglutamic acid
CID 111218
Dideazaacyclotetrahydrofolic Acid
CID 135884475
(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
CID 146035557
(S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)pentyl)ureido)pentanedioic acid
CID 25178768
(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706014
N-Benzoyl-L-glutamic acid
CID 11345724
N2-Benzoyl-L-glutamine
CID 10868697
N~2~-{[(1s)-1-Carboxybut-3-En-1-Yl]carbamoyl}-N~6~-[(4-Iodophenyl)carbonyl]-L-Lysine
CID 44468183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid (CID 152682917) is (2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid?
The InChIKey is ZNXZMODQJJPIHM-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27IN4O9/c22-13-5-3-12(4-6-13)18(30)23-10-1-2-16(27)25-15(20(33)34)9-11-24-21(35)26-14(19(31)32)7-8-17(28)29/h3-6,14-15H,1-2,7-11H2,(H,23,30)(H,25,27)(H,28,29)(H,31,32)(H,33,34)(H2,24,26,35)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid has a molecular weight of 606.37 g/mol, XLogP of 0.38, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 152682917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).