2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate

C8H12N2O6-2 — CID 171037407

IUPAC2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate
SMILESC[C@@H]([NH2+]C(CC(=O)[O-])C(=O)[O-])[C@H](N)C(=O)[O-]
InChIInChI=1S/C8H14N2O6/c1-3(6(9)8(15)16)10-4(7(13)14)2-5(11)12/h3-4,6,10H,2,9H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t3-,4?,6+/m1/s1
InChIKeyNQFSGJKODGVYCI-UNEIAVTISA-L
MW232.19 g/mol
LogP-6.73
Rot. Bonds7

About 2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate

2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate (PubChem CID 171037407) has the molecular formula C8H12N2O6-2 and a molecular weight of 232.19 g/mol. Its IUPAC name is 2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate.

Molecular Properties

Compound Name2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate
PubChem CID171037407
Molecular FormulaC8H12N2O6-2
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate
SMILESC[C@@H]([NH2+]C(CC(=O)[O-])C(=O)[O-])[C@H](N)C(=O)[O-]
InChIInChI=1S/C8H14N2O6/c1-3(6(9)8(15)16)10-4(7(13)14)2-5(11)12/h3-4,6,10H,2,9H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t3-,4?,6+/m1/s1
InChIKeyNQFSGJKODGVYCI-UNEIAVTISA-L
XLogP-6.73
TPSA163.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-6.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Nmda
CID 22880
N-Methylaspartic acid
CID 4376
ethylenediamine-N,N'-disuccinic acid
CID 497266
Tetrasodium Iminodisuccinate
CID 9927753
Trisodium Ethylenediamine Disuccinate
CID 73555305
Aspergillomarasmine A
CID 197028
(S)-2-(((S)-2-(((S)-2-Amino-2-carboxyethyl)amino)-2-carboxyethyl)amino)succinic acid
CID 129078576
Toxin C
CID 10267199
Ala-Asp
CID 99719
N-Methyl-L-aspartic acid
CID 92982
(2S)-2-[[(2S)-2-[[(2R)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129095380
Edds
CID 123395

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate?
The IUPAC name of 2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate (CID 171037407) is 2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate.
What is the SMILES notation for 2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate?
The canonical SMILES for 2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate is C[C@@H]([NH2+]C(CC(=O)[O-])C(=O)[O-])[C@H](N)C(=O)[O-].
What is the InChIKey of 2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate?
The InChIKey is NQFSGJKODGVYCI-UNEIAVTISA-L. The full InChI is InChI=1S/C8H14N2O6/c1-3(6(9)8(15)16)10-4(7(13)14)2-5(11)12/h3-4,6,10H,2,9H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t3-,4?,6+/m1/s1.
What are the key properties of 2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate?
2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate has a molecular weight of 232.19 g/mol, XLogP of -6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-1-amino-1-carboxylatopropan-2-yl]azaniumyl]butanedioate is sourced from PubChem (CID 171037407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).