methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate

C14H20BrNO4 — CID 95781042

IUPACmethyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate
SMILESCCC(CC)[C@@H](NC(=O)c1oc(Br)cc1C)C(=O)OC
InChIInChI=1S/C14H20BrNO4/c1-5-9(6-2)11(14(18)19-4)16-13(17)12-8(3)7-10(15)20-12/h7,9,11H,5-6H2,1-4H3,(H,16,17)/t11-/m1/s1
InChIKeyNXBZRJFWDPFELB-LLVKDONJSA-N
MW346.22 g/mol
LogP3.06
Rot. Bonds6

About methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate

methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate (PubChem CID 95781042) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate
PubChem CID95781042
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Namemethyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate
SMILESCCC(CC)[C@@H](NC(=O)c1oc(Br)cc1C)C(=O)OC
InChIInChI=1S/C14H20BrNO4/c1-5-9(6-2)11(14(18)19-4)16-13(17)12-8(3)7-10(15)20-12/h7,9,11H,5-6H2,1-4H3,(H,16,17)/t11-/m1/s1
InChIKeyNXBZRJFWDPFELB-LLVKDONJSA-N
XLogP3.06
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]propanoic acid
CID 103791126
5-bromo-3-methyl-N-octan-2-ylfuran-2-carboxamide
CID 55824302
(2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 119361264
2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid
CID 119213277
4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 119201012
5-bromo-N-[(2R)-1-hydroxy-3-pyridin-4-ylpropan-2-yl]-3-methylfuran-2-carboxamide
CID 129480950
N-benzyl-5-bromo-3-methylfuran-2-carboxamide
CID 47242031
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylpentanoate
CID 90694166
methyl 3-ethyl-2-(3-fluoro-5-methylanilino)pentanoate
CID 79050437
5-bromo-N-[4-(2-hydroxyethyl)phenyl]-3-methylfuran-2-carboxamide
CID 110922851
N-(3-ethyl-2-hydroxypentyl)-3,5-dimethylfuran-2-carboxamide
CID 111789808
3-(carbamoylamino)propyl 5-bromo-3-methylfuran-2-carboxylate
CID 71987886

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate?
The IUPAC name of methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate (CID 95781042) is methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate?
The canonical SMILES for methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate is CCC(CC)[C@@H](NC(=O)c1oc(Br)cc1C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate?
The InChIKey is NXBZRJFWDPFELB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-5-9(6-2)11(14(18)19-4)16-13(17)12-8(3)7-10(15)20-12/h7,9,11H,5-6H2,1-4H3,(H,16,17)/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate?
methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate has a molecular weight of 346.22 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-3-ethylpentanoate is sourced from PubChem (CID 95781042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).