2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate

C8H7NO8-4 — CID 56932184

IUPAC2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate
SMILESO=C([O-])CC(N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t3-,4?/m1/s1
InChIKeyPQHYOGIRXOKOEJ-SYPWQXSBSA-J
MW245.14 g/mol
LogP-6.91
Rot. Bonds8

About 2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate

2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate (PubChem CID 56932184) has the molecular formula C8H7NO8-4 and a molecular weight of 245.14 g/mol. Its IUPAC name is 2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate.

Molecular Properties

Compound Name2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate
PubChem CID56932184
Molecular FormulaC8H7NO8-4
Molecular Weight245.14 g/mol
Exact Mass245.02
IUPAC Name2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate
SMILESO=C([O-])CC(N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t3-,4?/m1/s1
InChIKeyPQHYOGIRXOKOEJ-SYPWQXSBSA-J
XLogP-6.91
TPSA172.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 5-6.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethylenediamine-N,N'-disuccinic acid
CID 497266
Tetrasodium Iminodisuccinate
CID 9927753
Aspergillomarasmine A
CID 197028
(S)-2-(((S)-2-(((S)-2-Amino-2-carboxyethyl)amino)-2-carboxyethyl)amino)succinic acid
CID 129078576
N-acetyl-L-aspartate(2-)
CID 2042020
Toxin C
CID 10267199
Aspartic acid, N-(1,2-dicarboxyethyl)-, ammonium salt (1:3)
CID 44147333
(2S)-2-[[(2S)-2-[[(2R)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129095380
Edds
CID 123395
Aspartic acid, N-ethyl-, DL-
CID 21715
L-Aspartic acid, N,N'-1,2-ethanediylbis-, potassium salt (1:4)
CID 101860187
Iminodisuccinic acid
CID 131409

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate?
The IUPAC name of 2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate (CID 56932184) is 2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate.
What is the SMILES notation for 2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate?
The canonical SMILES for 2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate is O=C([O-])CC(N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate?
The InChIKey is PQHYOGIRXOKOEJ-SYPWQXSBSA-J. The full InChI is InChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t3-,4?/m1/s1.
What are the key properties of 2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate?
2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate has a molecular weight of 245.14 g/mol, XLogP of -6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1,2-dicarboxylatoethyl]amino]butanedioate is sourced from PubChem (CID 56932184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).