(3S)-2-benzyl-3-(methylamino)butanedioic acid

C12H15NO4 — CID 54550537

IUPAC(3S)-2-benzyl-3-(methylamino)butanedioic acid
SMILESCN[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-13-10(12(16)17)9(11(14)15)7-8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1
InChIKeyZJPGEPUIGIFEBH-AXDSSHIGSA-N
MW237.25 g/mol
LogP0.60
Rot. Bonds6

About (3S)-2-benzyl-3-(methylamino)butanedioic acid

(3S)-2-benzyl-3-(methylamino)butanedioic acid (PubChem CID 54550537) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (3S)-2-benzyl-3-(methylamino)butanedioic acid.

Molecular Properties

Compound Name(3S)-2-benzyl-3-(methylamino)butanedioic acid
PubChem CID54550537
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(3S)-2-benzyl-3-(methylamino)butanedioic acid
SMILESCN[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-13-10(12(16)17)9(11(14)15)7-8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1
InChIKeyZJPGEPUIGIFEBH-AXDSSHIGSA-N
XLogP0.60
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid
CID 158468686
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
CID 70002364
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
2-benzyl-3-hydroxy-3-(methylamino)propanamide
CID 174250147
2-benzyl-3-iodobutanedioic acid
CID 18967028
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
2-benzyl-3-sulfanylpentanoic acid
CID 22648793
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738
(3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid
CID 54148850

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-(methylamino)butanedioic acid?
The IUPAC name of (3S)-2-benzyl-3-(methylamino)butanedioic acid (CID 54550537) is (3S)-2-benzyl-3-(methylamino)butanedioic acid.
What is the SMILES notation for (3S)-2-benzyl-3-(methylamino)butanedioic acid?
The canonical SMILES for (3S)-2-benzyl-3-(methylamino)butanedioic acid is CN[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-2-benzyl-3-(methylamino)butanedioic acid?
The InChIKey is ZJPGEPUIGIFEBH-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13-10(12(16)17)9(11(14)15)7-8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (3S)-2-benzyl-3-(methylamino)butanedioic acid?
(3S)-2-benzyl-3-(methylamino)butanedioic acid has a molecular weight of 237.25 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-(methylamino)butanedioic acid is sourced from PubChem (CID 54550537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).