2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid

C15H20N2O6 — CID 174501660

IUPAC2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid
SMILESCNCC(CC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-16-8-11(13(18)19)7-12(14(20)21)17-15(22)23-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyQDISINAGMLZXRR-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.68
Rot. Bonds9

About 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid

2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid (PubChem CID 174501660) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid
PubChem CID174501660
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid
SMILESCNCC(CC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-16-8-11(13(18)19)7-12(14(20)21)17-15(22)23-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyQDISINAGMLZXRR-UHFFFAOYSA-N
XLogP0.68
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
(2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 167729604
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315

Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid?
The IUPAC name of 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid (CID 174501660) is 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid.
What is the SMILES notation for 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid?
The canonical SMILES for 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid is CNCC(CC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid?
The InChIKey is QDISINAGMLZXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-16-8-11(13(18)19)7-12(14(20)21)17-15(22)23-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid?
2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid has a molecular weight of 324.33 g/mol, XLogP of 0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid is sourced from PubChem (CID 174501660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).