(2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

C22H24IN3O7 — CID 46228334

IUPAC(2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@H](C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C22H24IN3O7/c23-15-8-4-14(5-9-15)19(28)24-12-2-1-3-17(20(29)30)25-22(33)26-18(21(31)32)13-6-10-16(27)11-7-13/h4-11,17-18,27H,1-3,12H2,(H,24,28)(H,29,30)(H,31,32)(H2,25,26,33)/t17-,18-/m0/s1
InChIKeyGVEULWULTXBFPM-ROUUACIJSA-N
MW569.35 g/mol
LogP2.48
Rot. Bonds11

About (2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid

(2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (PubChem CID 46228334) has the molecular formula C22H24IN3O7 and a molecular weight of 569.35 g/mol. Its IUPAC name is (2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
PubChem CID46228334
Molecular FormulaC22H24IN3O7
Molecular Weight569.35 g/mol
Exact Mass569.07
IUPAC Name(2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@H](C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C22H24IN3O7/c23-15-8-4-14(5-9-15)19(28)24-12-2-1-3-17(20(29)30)25-22(33)26-18(21(31)32)13-6-10-16(27)11-7-13/h4-11,17-18,27H,1-3,12H2,(H,24,28)(H,29,30)(H,31,32)(H2,25,26,33)/t17-,18-/m0/s1
InChIKeyGVEULWULTXBFPM-ROUUACIJSA-N
XLogP2.48
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.35
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid (CID 46228334) is (2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@H](C(=O)O)c1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
The InChIKey is GVEULWULTXBFPM-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24IN3O7/c23-15-8-4-14(5-9-15)19(28)24-12-2-1-3-17(20(29)30)25-22(33)26-18(21(31)32)13-6-10-16(27)11-7-13/h4-11,17-18,27H,1-3,12H2,(H,24,28)(H,29,30)(H,31,32)(H2,25,26,33)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid?
(2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid has a molecular weight of 569.35 g/mol, XLogP of 2.48, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(S)-carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 46228334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).