(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid

C13H12BrN3O4 — CID 104893264

IUPAC(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1cccc2cc(Br)cnc12)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H12BrN3O4/c14-8-4-7-2-1-3-9(11(7)15-5-8)16-13(21)17-10(6-18)12(19)20/h1-5,10,18H,6H2,(H,19,20)(H2,16,17,21)/t10-/m0/s1
InChIKeyBEELDKFIJBGCIE-JTQLQIEISA-N
MW354.16 g/mol
LogP1.56
Rot. Bonds4

About (2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 104893264) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is (2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID104893264
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1cccc2cc(Br)cnc12)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H12BrN3O4/c14-8-4-7-2-1-3-9(11(7)15-5-8)16-13(21)17-10(6-18)12(19)20/h1-5,10,18H,6H2,(H,19,20)(H2,16,17,21)/t10-/m0/s1
InChIKeyBEELDKFIJBGCIE-JTQLQIEISA-N
XLogP1.56
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-bromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191334
(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61204121
4-bromo-N-(3-bromoquinolin-8-yl)benzamide
CID 116784626
4-amino-N-(3-bromoquinolin-8-yl)-3-methylbutanamide
CID 116784378
N-(3-bromoquinolin-8-yl)-3-(propan-2-ylamino)propanamide
CID 116784420
N-(3-bromoquinolin-8-yl)-2-cyano-3-methylbutanamide
CID 116784504
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798
(2R)-2-amino-N-(3-bromoquinolin-8-yl)-4-methylsulfanylbutanamide
CID 104909142
N-(3-bromoquinolin-8-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 116784789
N-(3-bromoquinolin-8-yl)-2-hydroxybenzamide
CID 116784757
N-(3-bromoquinolin-8-yl)-5-iodothiophene-3-carboxamide
CID 116784653
(2R)-3-hydroxy-2-[(2-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 80755851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid (CID 104893264) is (2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid is O=C(Nc1cccc2cc(Br)cnc12)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is BEELDKFIJBGCIE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12BrN3O4/c14-8-4-7-2-1-3-9(11(7)15-5-8)16-13(21)17-10(6-18)12(19)20/h1-5,10,18H,6H2,(H,19,20)(H2,16,17,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 354.16 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 104893264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).