(2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid

C12H14BrNO4 — CID 11099105

IUPAC(2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid
SMILESN[C@H](C[C@H](Cc1ccccc1Br)C(=O)O)C(=O)O
InChIInChI=1S/C12H14BrNO4/c13-9-4-2-1-3-7(9)5-8(11(15)16)6-10(14)12(17)18/h1-4,8,10H,5-6,14H2,(H,15,16)(H,17,18)/t8-,10+/m0/s1
InChIKeyCQIPVWORPZZWLB-WCBMZHEXSA-N
MW316.15 g/mol
LogP1.49
Rot. Bonds6

About (2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid

(2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid (PubChem CID 11099105) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is (2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid.

Molecular Properties

Compound Name(2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid
PubChem CID11099105
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name(2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid
SMILESN[C@H](C[C@H](Cc1ccccc1Br)C(=O)O)C(=O)O
InChIInChI=1S/C12H14BrNO4/c13-9-4-2-1-3-7(9)5-8(11(15)16)6-10(14)12(17)18/h1-4,8,10H,5-6,14H2,(H,15,16)(H,17,18)/t8-,10+/m0/s1
InChIKeyCQIPVWORPZZWLB-WCBMZHEXSA-N
XLogP1.49
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid?
The IUPAC name of (2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid (CID 11099105) is (2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid.
What is the SMILES notation for (2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid?
The canonical SMILES for (2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid is N[C@H](C[C@H](Cc1ccccc1Br)C(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid?
The InChIKey is CQIPVWORPZZWLB-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H14BrNO4/c13-9-4-2-1-3-7(9)5-8(11(15)16)6-10(14)12(17)18/h1-4,8,10H,5-6,14H2,(H,15,16)(H,17,18)/t8-,10+/m0/s1.
What are the key properties of (2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid?
(2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid has a molecular weight of 316.15 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-amino-4-[(2-bromophenyl)methyl]pentanedioic acid is sourced from PubChem (CID 11099105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).