(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

C19H22IN3O6 — CID 46228331

IUPAC(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESC#CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
InChIKeyRJKIJHLQIZZWQR-GJZGRUSLSA-N
MW515.30 g/mol
LogP1.42
Rot. Bonds11

About (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (PubChem CID 46228331) has the molecular formula C19H22IN3O6 and a molecular weight of 515.30 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
PubChem CID46228331
Molecular FormulaC19H22IN3O6
Molecular Weight515.30 g/mol
Exact Mass515.06
IUPAC Name(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESC#CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
InChIKeyRJKIJHLQIZZWQR-GJZGRUSLSA-N
XLogP1.42
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.30
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzoyl-L-phenylalanine
CID 97370
Iofolastat
CID 24951655
N-{[(1s)-1-Carboxy-5-{[(4-Iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-Glutamic Acid
CID 24951652
Iofolastat (123I)
CID 25194767
(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
N-Benzoyl-DL-phenylalanine
CID 273362
3-Methyl-2-(phenylformamido)pentanoic acid
CID 433619
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
N~2~-[(1-Carboxycyclopropyl)carbamoyl]-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46227613
N~2~-{[(1s)-1-Carboxy-3-(Methylsulfanyl)propyl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (CID 46228331) is (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is C#CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The InChIKey is RJKIJHLQIZZWQR-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid has a molecular weight of 515.30 g/mol, XLogP of 1.42, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 46228331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).