(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H16Br2N2O4 — CID 103840504

IUPAC(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ncc(Br)cc1Br
InChIInChI=1S/C13H16Br2N2O4/c1-13(2,3)21-12(20)17-9(5-10(18)19)11-8(15)4-7(14)6-16-11/h4,6,9H,5H2,1-3H3,(H,17,20)(H,18,19)/t9-/m1/s1
InChIKeyVMNVOKLWWPVWTQ-SECBINFHSA-N
MW424.09 g/mol
LogP3.65
Rot. Bonds4

About (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 103840504) has the molecular formula C13H16Br2N2O4 and a molecular weight of 424.09 g/mol. Its IUPAC name is (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID103840504
Molecular FormulaC13H16Br2N2O4
Molecular Weight424.09 g/mol
Exact Mass421.95
IUPAC Name(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ncc(Br)cc1Br
InChIInChI=1S/C13H16Br2N2O4/c1-13(2,3)21-12(20)17-9(5-10(18)19)11-8(15)4-7(14)6-16-11/h4,6,9H,5H2,1-3H3,(H,17,20)(H,18,19)/t9-/m1/s1
InChIKeyVMNVOKLWWPVWTQ-SECBINFHSA-N
XLogP3.65
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840625
tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90375699
(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 102841428
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095
(3S)-3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840593
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 123374562
(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7016833
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
CID 59681968

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 103840504) is (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ncc(Br)cc1Br.
What is the InChIKey of (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VMNVOKLWWPVWTQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H16Br2N2O4/c1-13(2,3)21-12(20)17-9(5-10(18)19)11-8(15)4-7(14)6-16-11/h4,6,9H,5H2,1-3H3,(H,17,20)(H,18,19)/t9-/m1/s1.
What are the key properties of (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 424.09 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 103840504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).