amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid

C12H18N4O6 — CID 70182477

IUPACamino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid
SMILESNN(Cc1ccccc1)C(=O)O.NNC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O2.C4H8N2O4/c9-10(8(11)12)6-7-4-2-1-3-5-7;5-6-2(4(9)10)1-3(7)8/h1-5H,6,9H2,(H,11,12);2,6H,1,5H2,(H,7,8)(H,9,10)
InChIKeyWETQMCWANIFZKA-UHFFFAOYSA-N
MW314.30 g/mol
LogP-0.58
Rot. Bonds6

About amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid

amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid (PubChem CID 70182477) has the molecular formula C12H18N4O6 and a molecular weight of 314.30 g/mol. Its IUPAC name is amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid.

Molecular Properties

Compound Nameamino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid
PubChem CID70182477
Molecular FormulaC12H18N4O6
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Nameamino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid
SMILESNN(Cc1ccccc1)C(=O)O.NNC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O2.C4H8N2O4/c9-10(8(11)12)6-7-4-2-1-3-5-7;5-6-2(4(9)10)1-3(7)8/h1-5H,6,9H2,(H,11,12);2,6H,1,5H2,(H,7,8)(H,9,10)
InChIKeyWETQMCWANIFZKA-UHFFFAOYSA-N
XLogP-0.58
TPSA179.21 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino(benzyl)carbamic acid
CID 18704089
(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid
CID 139928126
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
amino 2-hydrazinyl-3-phenylpropanoate
CID 163606408
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanedioic acid
CID 15086435
amino(benzyl)carbamoperoxoic acid
CID 139935569
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(3S)-3-hydrazinyl-4-phenylbutan-2-one
CID 118951823
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
3-[benzyl(methyl)amino]butanehydrazide
CID 63568867

Frequently Asked Questions

What is the IUPAC name of amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid?
The IUPAC name of amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid (CID 70182477) is amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid.
What is the SMILES notation for amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid?
The canonical SMILES for amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid is NN(Cc1ccccc1)C(=O)O.NNC(CC(=O)O)C(=O)O.
What is the InChIKey of amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid?
The InChIKey is WETQMCWANIFZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.C4H8N2O4/c9-10(8(11)12)6-7-4-2-1-3-5-7;5-6-2(4(9)10)1-3(7)8/h1-5H,6,9H2,(H,11,12);2,6H,1,5H2,(H,7,8)(H,9,10).
What are the key properties of amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid?
amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid has a molecular weight of 314.30 g/mol, XLogP of -0.58, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino(benzyl)carbamic acid;2-hydrazinylbutanedioic acid is sourced from PubChem (CID 70182477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).