(2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid

C12H16BrNO4 — CID 119361264

IUPAC(2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1cc(Br)oc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H16BrNO4/c1-6(2)4-8(12(16)17)14-11(15)10-7(3)5-9(13)18-10/h5-6,8H,4H2,1-3H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyMQYACWNSNDFDRU-QMMMGPOBSA-N
MW318.17 g/mol
LogP2.58
Rot. Bonds5

About (2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119361264) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119361264
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name(2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1cc(Br)oc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H16BrNO4/c1-6(2)4-8(12(16)17)14-11(15)10-7(3)5-9(13)18-10/h5-6,8H,4H2,1-3H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyMQYACWNSNDFDRU-QMMMGPOBSA-N
XLogP2.58
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]propanoic acid
CID 103791126
(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 119361530
(2R)-2-[(5-bromofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 30077278
5-bromo-3-methyl-N-octan-2-ylfuran-2-carboxamide
CID 55824302
2-[(5-bromothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353273
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975741
(2R)-2-[(2,5-dibromobenzoyl)amino]-4-methylpentanoic acid
CID 104916277
2-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 107674632
methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate
CID 95781042
2-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112700709
2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 23191955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid (CID 119361264) is (2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid is Cc1cc(Br)oc1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is MQYACWNSNDFDRU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-6(2)4-8(12(16)17)14-11(15)10-7(3)5-9(13)18-10/h5-6,8H,4H2,1-3H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 318.17 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).