(Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid

C12H21N3O3 — CID 59908801

IUPAC(Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
SMILESN[C@@H](C/C=C\C[C@H]1CCCCC(NO)=N1)C(=O)O
InChIInChI=1S/C12H21N3O3/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14-9)15-18/h1,3,9-10,18H,2,4-8,13H2,(H,14,15)(H,16,17)/b3-1-/t9-,10-/m0/s1
InChIKeyZVMYUXSHMRXMKY-CVLTWBRKSA-N
MW255.32 g/mol
LogP1.05
Rot. Bonds5

About (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid

(Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid (PubChem CID 59908801) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
PubChem CID59908801
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
SMILESN[C@@H](C/C=C\C[C@H]1CCCCC(NO)=N1)C(=O)O
InChIInChI=1S/C12H21N3O3/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14-9)15-18/h1,3,9-10,18H,2,4-8,13H2,(H,14,15)(H,16,17)/b3-1-/t9-,10-/m0/s1
InChIKeyZVMYUXSHMRXMKY-CVLTWBRKSA-N
XLogP1.05
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid with MolForge

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Related Compounds

(E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
CID 59908808
(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid
CID 23500534
(Z)-2,7-diaminooct-4-enedioic acid
CID 90205978
(2S)-2-[(E,5R)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908785
(2R)-2-[(Z,5R)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59924289
(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid
CID 10198675
2-amino-6-[(2R)-8-amino-2,3,4,5,6,7-hexahydroazocin-2-yl]hexanoic acid
CID 142831938
(Z,2S)-2-amino-5-iodopent-4-enoic acid
CID 92531833
2-amino-3-cyclopropylpropanoic acid
CID 519178
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate
CID 18340025
2-amino-5-pyridin-4-ylpent-4-enoic acid
CID 67375664

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid?
The IUPAC name of (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid (CID 59908801) is (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid.
What is the SMILES notation for (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid?
The canonical SMILES for (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid is N[C@@H](C/C=C\C[C@H]1CCCCC(NO)=N1)C(=O)O.
What is the InChIKey of (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid?
The InChIKey is ZVMYUXSHMRXMKY-CVLTWBRKSA-N. The full InChI is InChI=1S/C12H21N3O3/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14-9)15-18/h1,3,9-10,18H,2,4-8,13H2,(H,14,15)(H,16,17)/b3-1-/t9-,10-/m0/s1.
What are the key properties of (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid?
(Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid is sourced from PubChem (CID 59908801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).