(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid

C8H13N3O6 — CID 25145403

IUPAC(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid
SMILESNC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H13N3O6/c9-3(1-5(10)12)7(15)11-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)/t3-,4-/m0/s1
InChIKeyHZYFHQOWCFUSOV-IMJSIDKUSA-N
MW247.21 g/mol
LogP-2.77
Rot. Bonds7

About (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 25145403) has the molecular formula C8H13N3O6 and a molecular weight of 247.21 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid
PubChem CID25145403
Molecular FormulaC8H13N3O6
Molecular Weight247.21 g/mol
Exact Mass247.08
IUPAC Name(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid
SMILESNC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H13N3O6/c9-3(1-5(10)12)7(15)11-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)/t3-,4-/m0/s1
InChIKeyHZYFHQOWCFUSOV-IMJSIDKUSA-N
XLogP-2.77
TPSA172.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-2.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 65065
ethylenediamine-N,N'-disuccinic acid
CID 497266
Glycyl-L-aspartic acid
CID 97363
N-acetyl-DL-aspartic acid
CID 97508
Aspergillomarasmine A
CID 197028
(S)-2-(((S)-2-(((S)-2-Amino-2-carboxyethyl)amino)-2-carboxyethyl)amino)succinic acid
CID 129078576
Aspartylglycine
CID 151148
N-Acetylasparagine
CID 99715
(3S)-3-amino-3-((carboxymethyl)carbamoyl)propanoic acid
CID 302429
Glycyl-L-asparagine
CID 99282
Thr-Asp
CID 7016067
beta-L-Aspartylglycine
CID 302430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid (CID 25145403) is (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid is NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid?
The InChIKey is HZYFHQOWCFUSOV-IMJSIDKUSA-N. The full InChI is InChI=1S/C8H13N3O6/c9-3(1-5(10)12)7(15)11-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)/t3-,4-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 247.21 g/mol, XLogP of -2.77, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 25145403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).