(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid

C14H16INO5 — CID 107039298

IUPAC(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccccc1I)C(=O)O
InChIInChI=1S/C14H16INO5/c1-2-21-12(17)8-7-11(14(19)20)16-13(18)9-5-3-4-6-10(9)15/h3-6,11H,2,7-8H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyRCZQIEGEDZQNEE-NSHDSACASA-N
MW405.19 g/mol
LogP1.82
Rot. Bonds7

About (2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid

(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid (PubChem CID 107039298) has the molecular formula C14H16INO5 and a molecular weight of 405.19 g/mol. Its IUPAC name is (2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
PubChem CID107039298
Molecular FormulaC14H16INO5
Molecular Weight405.19 g/mol
Exact Mass405.01
IUPAC Name(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccccc1I)C(=O)O
InChIInChI=1S/C14H16INO5/c1-2-21-12(17)8-7-11(14(19)20)16-13(18)9-5-3-4-6-10(9)15/h3-6,11H,2,7-8H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyRCZQIEGEDZQNEE-NSHDSACASA-N
XLogP1.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418
2-[(2-iodobenzoyl)amino]-4-methoxybutanoic acid
CID 55076619
(2S)-5-ethoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 107039288
diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
CID 70540033
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
2-[(2-iodobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16775410
(2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 107039318
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
(2R)-5-methoxy-5-oxo-2-[(2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 107820528
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039125
(2R)-5-methoxy-2-[(2-methylpyridine-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820710
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107981575

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid (CID 107039298) is (2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid is CCOC(=O)CC[C@H](NC(=O)c1ccccc1I)C(=O)O.
What is the InChIKey of (2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is RCZQIEGEDZQNEE-NSHDSACASA-N. The full InChI is InChI=1S/C14H16INO5/c1-2-21-12(17)8-7-11(14(19)20)16-13(18)9-5-3-4-6-10(9)15/h3-6,11H,2,7-8H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid?
(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 405.19 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107039298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).