2-amino-2-(benzylamino)pentanedioic acid

C12H16N2O4 — CID 19080242

IUPAC2-amino-2-(benzylamino)pentanedioic acid
SMILESNC(CCC(=O)O)(NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-12(11(17)18,7-6-10(15)16)14-8-9-4-2-1-3-5-9/h1-5,14H,6-8,13H2,(H,15,16)(H,17,18)
InChIKeyVHPJLWYHIJCPOA-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.38
Rot. Bonds7

About 2-amino-2-(benzylamino)pentanedioic acid

2-amino-2-(benzylamino)pentanedioic acid (PubChem CID 19080242) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-amino-2-(benzylamino)pentanedioic acid.

Molecular Properties

Compound Name2-amino-2-(benzylamino)pentanedioic acid
PubChem CID19080242
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-amino-2-(benzylamino)pentanedioic acid
SMILESNC(CCC(=O)O)(NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-12(11(17)18,7-6-10(15)16)14-8-9-4-2-1-3-5-9/h1-5,14H,6-8,13H2,(H,15,16)(H,17,18)
InChIKeyVHPJLWYHIJCPOA-UHFFFAOYSA-N
XLogP0.38
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-anilinopentanedioic acid
CID 19022725
(2R)-2-amino-2-benzylsulfanylpentanedioic acid
CID 57316148
2-amino-2-(2-phenylacetyl)pentanedioic acid
CID 23292574
5-(benzylamino)-4-oxopentanoic acid
CID 141297072
2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
CID 143713573
(2R)-2-amino-2-tritylpentanedioic acid
CID 176719720
4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid
CID 148587171
2-(benzylamino)-2-methylheptanoic acid
CID 80557654
(2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid
CID 70045446
(2S)-2,4-diamino-2-benzylbutanoic acid
CID 70154199
4-amino-1-(benzylamino)butan-2-one
CID 83967308
6-(benzylamino)-6-oxohexanoic acid
CID 43529432

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(benzylamino)pentanedioic acid?
The IUPAC name of 2-amino-2-(benzylamino)pentanedioic acid (CID 19080242) is 2-amino-2-(benzylamino)pentanedioic acid.
What is the SMILES notation for 2-amino-2-(benzylamino)pentanedioic acid?
The canonical SMILES for 2-amino-2-(benzylamino)pentanedioic acid is NC(CCC(=O)O)(NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-2-(benzylamino)pentanedioic acid?
The InChIKey is VHPJLWYHIJCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-12(11(17)18,7-6-10(15)16)14-8-9-4-2-1-3-5-9/h1-5,14H,6-8,13H2,(H,15,16)(H,17,18).
What are the key properties of 2-amino-2-(benzylamino)pentanedioic acid?
2-amino-2-(benzylamino)pentanedioic acid has a molecular weight of 252.27 g/mol, XLogP of 0.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(benzylamino)pentanedioic acid is sourced from PubChem (CID 19080242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).