(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid

C10H9BrINO4 — CID 80747894

IUPAC(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](CO)C(=O)O)c1cc(Br)ccc1I
InChIInChI=1S/C10H9BrINO4/c11-5-1-2-7(12)6(3-5)9(15)13-8(4-14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeySNOQHGLDWCWYCU-MRVPVSSYSA-N
MW413.99 g/mol
LogP1.23
Rot. Bonds4

About (2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid

(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid (PubChem CID 80747894) has the molecular formula C10H9BrINO4 and a molecular weight of 413.99 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid
PubChem CID80747894
Molecular FormulaC10H9BrINO4
Molecular Weight413.99 g/mol
Exact Mass412.88
IUPAC Name(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](CO)C(=O)O)c1cc(Br)ccc1I
InChIInChI=1S/C10H9BrINO4/c11-5-1-2-7(12)6(3-5)9(15)13-8(4-14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeySNOQHGLDWCWYCU-MRVPVSSYSA-N
XLogP1.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.99
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid
CID 61152876
2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid
CID 43387033
2-[(4-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 24690745
2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 107332587
3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
CID 55105447
2-[(6-bromonaphthalene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 115353635
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
CID 63404701
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
methyl 2-[(5-bromo-2-chlorobenzoyl)amino]-3-hydroxypropanoate
CID 43405671
2-[(3,5-dibromobenzoyl)amino]-3-hydroxypropanoic acid
CID 107971162
5-bromo-2-iodo-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 113461627

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid (CID 80747894) is (2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid is O=C(N[C@H](CO)C(=O)O)c1cc(Br)ccc1I.
What is the InChIKey of (2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is SNOQHGLDWCWYCU-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H9BrINO4/c11-5-1-2-7(12)6(3-5)9(15)13-8(4-14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid?
(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 413.99 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80747894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).