(2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid

C19H23IN4O9 — CID 152577625

IUPAC(2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H23IN4O9/c20-11-3-1-10(2-4-11)16(28)21-8-7-14(25)23-13(18(31)32)9-22-19(33)24-12(17(29)30)5-6-15(26)27/h1-4,12-13H,5-9H2,(H,21,28)(H,23,25)(H,26,27)(H,29,30)(H,31,32)(H2,22,24,33)/t12-,13+/m0/s1
InChIKeyYSUKGXICKJIKCP-QWHCGFSZSA-N
MW578.32 g/mol
LogP-0.40
Rot. Bonds13

About (2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 152577625) has the molecular formula C19H23IN4O9 and a molecular weight of 578.32 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid
PubChem CID152577625
Molecular FormulaC19H23IN4O9
Molecular Weight578.32 g/mol
Exact Mass578.05
IUPAC Name(2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H23IN4O9/c20-11-3-1-10(2-4-11)16(28)21-8-7-14(25)23-13(18(31)32)9-22-19(33)24-12(17(29)30)5-6-15(26)27/h1-4,12-13H,5-9H2,(H,21,28)(H,23,25)(H,26,27)(H,29,30)(H,31,32)(H2,22,24,33)/t12-,13+/m0/s1
InChIKeyYSUKGXICKJIKCP-QWHCGFSZSA-N
XLogP-0.40
TPSA211.23 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
(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
N~2~-{[(1s)-1-Carboxybut-3-En-1-Yl]carbamoyl}-N~6~-[(4-Iodophenyl)carbonyl]-L-Lysine
CID 44468183
N~2~-[(1-Carboxycyclopropyl)carbamoyl]-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46227613
N~2~-{[(1s)-1-Carboxybut-3-Yn-1-Yl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid (CID 152577625) is (2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid?
The InChIKey is YSUKGXICKJIKCP-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H23IN4O9/c20-11-3-1-10(2-4-11)16(28)21-8-7-14(25)23-13(18(31)32)9-22-19(33)24-12(17(29)30)5-6-15(26)27/h1-4,12-13H,5-9H2,(H,21,28)(H,23,25)(H,26,27)(H,29,30)(H,31,32)(H2,22,24,33)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 578.32 g/mol, XLogP of -0.40, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-carboxy-2-[3-[(4-iodobenzoyl)amino]propanoylamino]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 152577625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).