(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid

C11H13IN2O4 — CID 131873945

IUPAC(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(O)c(I)c1)C(=O)O
InChIInChI=1S/C11H13IN2O4/c12-7-5-6(1-3-9(7)15)14-10(16)4-2-8(13)11(17)18/h1,3,5,8,15H,2,4,13H2,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyJTQRLAKDOHQPAK-QMMMGPOBSA-N
MW364.14 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid

(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid (PubChem CID 131873945) has the molecular formula C11H13IN2O4 and a molecular weight of 364.14 g/mol. Its IUPAC name is (2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
PubChem CID131873945
Molecular FormulaC11H13IN2O4
Molecular Weight364.14 g/mol
Exact Mass363.99
IUPAC Name(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(O)c(I)c1)C(=O)O
InChIInChI=1S/C11H13IN2O4/c12-7-5-6(1-3-9(7)15)14-10(16)4-2-8(13)11(17)18/h1,3,5,8,15H,2,4,13H2,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyJTQRLAKDOHQPAK-QMMMGPOBSA-N
XLogP1.13
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid
CID 45275687
(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid
CID 14457220
2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
CID 56967897
3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
CID 5233914
N-(4-hydroxy-3-iodophenyl)-2-oxopropanamide
CID 59082526
methyl (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoate
CID 10705950
3-(4-acetamido-2-hydroxyphenyl)-2-aminopropanoic acid
CID 52933836
2-amino-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentanoic acid
CID 4060966
2-amino-2-(4-hydroxy-3-iodophenyl)acetic acid
CID 24349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid (CID 131873945) is (2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid is N[C@@H](CCC(=O)Nc1ccc(O)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid?
The InChIKey is JTQRLAKDOHQPAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13IN2O4/c12-7-5-6(1-3-9(7)15)14-10(16)4-2-8(13)11(17)18/h1,3,5,8,15H,2,4,13H2,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid?
(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid has a molecular weight of 364.14 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid is sourced from PubChem (CID 131873945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).