(E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid

C14H15NO6 — CID 11358319

IUPAC(E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid
SMILESO=C(O)/C=C/C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H15NO6/c16-12(17)8-4-7-11(13(18)19)15-14(20)21-9-10-5-2-1-3-6-10/h1-6,8,11H,7,9H2,(H,15,20)(H,16,17)(H,18,19)/b8-4+/t11-/m0/s1
InChIKeyGNIOEAOYYJLDSQ-VUQUXZKVSA-N
MW293.27 g/mol
LogP1.40
Rot. Bonds7

About (E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid

(E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid (PubChem CID 11358319) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is (E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid.

Molecular Properties

Compound Name(E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid
PubChem CID11358319
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name(E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid
SMILESO=C(O)/C=C/C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H15NO6/c16-12(17)8-4-7-11(13(18)19)15-14(20)21-9-10-5-2-1-3-6-10/h1-6,8,11H,7,9H2,(H,15,20)(H,16,17)(H,18,19)/b8-4+/t11-/m0/s1
InChIKeyGNIOEAOYYJLDSQ-VUQUXZKVSA-N
XLogP1.40
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid
CID 123915902
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid?
The IUPAC name of (E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid (CID 11358319) is (E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid.
What is the SMILES notation for (E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid?
The canonical SMILES for (E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid is O=C(O)/C=C/C[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid?
The InChIKey is GNIOEAOYYJLDSQ-VUQUXZKVSA-N. The full InChI is InChI=1S/C14H15NO6/c16-12(17)8-4-7-11(13(18)19)15-14(20)21-9-10-5-2-1-3-6-10/h1-6,8,11H,7,9H2,(H,15,20)(H,16,17)(H,18,19)/b8-4+/t11-/m0/s1.
What are the key properties of (E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid?
(E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid has a molecular weight of 293.27 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid is sourced from PubChem (CID 11358319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).