(2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid

C10H12BrNO5 — CID 166307721

IUPAC(2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCc1oc(Br)c(C)c1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H12BrNO5/c1-4-7(5(2)17-8(4)11)9(14)12-6(3-13)10(15)16/h6,13H,3H2,1-2H3,(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyPXUASWVYJZRXTE-LURJTMIESA-N
MW306.11 g/mol
LogP0.83
Rot. Bonds4

About (2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 166307721) has the molecular formula C10H12BrNO5 and a molecular weight of 306.11 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID166307721
Molecular FormulaC10H12BrNO5
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name(2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCc1oc(Br)c(C)c1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H12BrNO5/c1-4-7(5(2)17-8(4)11)9(14)12-6(3-13)10(15)16/h6,13H,3H2,1-2H3,(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyPXUASWVYJZRXTE-LURJTMIESA-N
XLogP0.83
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-oxo-2-[(2,4,5-trimethylfuran-3-carbonyl)amino]butanoic acid
CID 43357141
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 43357642
2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357881
5-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]pentanoic acid
CID 166277044
(2R)-3-hydroxy-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]propanoic acid
CID 80749718
2-[(3,5-dibromobenzoyl)amino]-3-hydroxypropanoic acid
CID 107971162
2-amino-2-(5-bromo-2,4-dimethylfuran-3-yl)ethanol
CID 83895873
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
N-[(2R)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]-4,5-dimethyl-2-phenylfuran-3-carboxamide
CID 99827246
2-[(2,3,4,5,6-pentamethylbenzoyl)amino]pentanoic acid
CID 43630457
2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
2-[(4-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 24690745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid (CID 166307721) is (2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid is Cc1oc(Br)c(C)c1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is PXUASWVYJZRXTE-LURJTMIESA-N. The full InChI is InChI=1S/C10H12BrNO5/c1-4-7(5(2)17-8(4)11)9(14)12-6(3-13)10(15)16/h6,13H,3H2,1-2H3,(H,12,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 306.11 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2,4-dimethylfuran-3-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166307721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).