(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid

C8H9NO7 — CID 11770287

IUPAC(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid
SMILESO=C(O)/C=C\C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H9NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h1-2,4H,3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b2-1-/t4-/m0/s1
InChIKeyJJPAHTURZYXUGU-XDSMRRFISA-N
MW231.16 g/mol
LogP-1.33
Rot. Bonds6

About (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid

(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid (PubChem CID 11770287) has the molecular formula C8H9NO7 and a molecular weight of 231.16 g/mol. Its IUPAC name is (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid
PubChem CID11770287
Molecular FormulaC8H9NO7
Molecular Weight231.16 g/mol
Exact Mass231.04
IUPAC Name(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid
SMILESO=C(O)/C=C\C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H9NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h1-2,4H,3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b2-1-/t4-/m0/s1
InChIKeyJJPAHTURZYXUGU-XDSMRRFISA-N
XLogP-1.33
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid (CID 11770287) is (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid is O=C(O)/C=C\C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid?
The InChIKey is JJPAHTURZYXUGU-XDSMRRFISA-N. The full InChI is InChI=1S/C8H9NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h1-2,4H,3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b2-1-/t4-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid?
(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid has a molecular weight of 231.16 g/mol, XLogP of -1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]butanedioic acid is sourced from PubChem (CID 11770287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).