(2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid

C9H11NO7 — CID 14728496

IUPAC(2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid
SMILESO=C(O)/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H11NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h2,4-5H,1,3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/b4-2+/t5-/m0/s1
InChIKeyGEFVNCTULMSKRF-FYTLMZHYSA-N
MW245.19 g/mol
LogP-0.94
Rot. Bonds7

About (2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid

(2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid (PubChem CID 14728496) has the molecular formula C9H11NO7 and a molecular weight of 245.19 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid
PubChem CID14728496
Molecular FormulaC9H11NO7
Molecular Weight245.19 g/mol
Exact Mass245.05
IUPAC Name(2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid
SMILESO=C(O)/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H11NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h2,4-5H,1,3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/b4-2+/t5-/m0/s1
InChIKeyGEFVNCTULMSKRF-FYTLMZHYSA-N
XLogP-0.94
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-0.94
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-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid (CID 14728496) is (2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid is O=C(O)/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid?
The InChIKey is GEFVNCTULMSKRF-FYTLMZHYSA-N. The full InChI is InChI=1S/C9H11NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h2,4-5H,1,3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/b4-2+/t5-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid?
(2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid has a molecular weight of 245.19 g/mol, XLogP of -0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-carboxyprop-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 14728496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).