(2S)-2-(3-carboxypropanoylamino)butanedioic acid

C8H11NO7 — CID 22960336

IUPAC(2S)-2-(3-carboxypropanoylamino)butanedioic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1
InChIKeyYTMGDVQAVPGKLG-BYPYZUCNSA-N
MW233.18 g/mol
LogP-1.10
Rot. Bonds7

About (2S)-2-(3-carboxypropanoylamino)butanedioic acid

(2S)-2-(3-carboxypropanoylamino)butanedioic acid (PubChem CID 22960336) has the molecular formula C8H11NO7 and a molecular weight of 233.18 g/mol. Its IUPAC name is (2S)-2-(3-carboxypropanoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-carboxypropanoylamino)butanedioic acid
PubChem CID22960336
Molecular FormulaC8H11NO7
Molecular Weight233.18 g/mol
Exact Mass233.05
IUPAC Name(2S)-2-(3-carboxypropanoylamino)butanedioic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1
InChIKeyYTMGDVQAVPGKLG-BYPYZUCNSA-N
XLogP-1.10
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carboxypropanoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(3-carboxypropanoylamino)butanedioic acid (CID 22960336) is (2S)-2-(3-carboxypropanoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(3-carboxypropanoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(3-carboxypropanoylamino)butanedioic acid is O=C(O)CCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(3-carboxypropanoylamino)butanedioic acid?
The InChIKey is YTMGDVQAVPGKLG-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1.
What are the key properties of (2S)-2-(3-carboxypropanoylamino)butanedioic acid?
(2S)-2-(3-carboxypropanoylamino)butanedioic acid has a molecular weight of 233.18 g/mol, XLogP of -1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carboxypropanoylamino)butanedioic acid is sourced from PubChem (CID 22960336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).