(Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid

C23H33N3O5 — CID 139439249

IUPAC(Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid
SMILESC/C=C\C(=C/C)[C@H](NCc1cccc(NC(=O)CCCCCCC(=O)NO)c1)C(=O)O
InChIInChI=1S/C23H33N3O5/c1-3-10-18(4-2)22(23(29)30)24-16-17-11-9-12-19(15-17)25-20(27)13-7-5-6-8-14-21(28)26-31/h3-4,9-12,15,22,24,31H,5-8,13-14,16H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b10-3-,18-4+/t22-/m0/s1
InChIKeyHTGBZGVVDVOOPS-AZGFRAGVSA-N
MW431.53 g/mol
LogP3.54
Rot. Bonds14

About (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid

(Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid (PubChem CID 139439249) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid
PubChem CID139439249
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name(Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid
SMILESC/C=C\C(=C/C)[C@H](NCc1cccc(NC(=O)CCCCCCC(=O)NO)c1)C(=O)O
InChIInChI=1S/C23H33N3O5/c1-3-10-18(4-2)22(23(29)30)24-16-17-11-9-12-19(15-17)25-20(27)13-7-5-6-8-14-21(28)26-31/h3-4,9-12,15,22,24,31H,5-8,13-14,16H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b10-3-,18-4+/t22-/m0/s1
InChIKeyHTGBZGVVDVOOPS-AZGFRAGVSA-N
XLogP3.54
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid with MolForge

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Related Compounds

cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate
CID 139439369
N,N'-bis[3-[(2-phenylacetyl)amino]phenyl]nonanediamide
CID 17235933
N-(3-ethylphenyl)decanamide
CID 4053743
2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-phenylacetic acid
CID 73201416
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
(2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid
CID 155319755
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809
N,N'-bis[3-(2-methylpropanoylamino)phenyl]decanediamide
CID 17189285
methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate
CID 90211862
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid?
The IUPAC name of (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid (CID 139439249) is (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid.
What is the SMILES notation for (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid?
The canonical SMILES for (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid is C/C=C\C(=C/C)[C@H](NCc1cccc(NC(=O)CCCCCCC(=O)NO)c1)C(=O)O.
What is the InChIKey of (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid?
The InChIKey is HTGBZGVVDVOOPS-AZGFRAGVSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-3-10-18(4-2)22(23(29)30)24-16-17-11-9-12-19(15-17)25-20(27)13-7-5-6-8-14-21(28)26-31/h3-4,9-12,15,22,24,31H,5-8,13-14,16H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b10-3-,18-4+/t22-/m0/s1.
What are the key properties of (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid?
(Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid has a molecular weight of 431.53 g/mol, XLogP of 3.54, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid is sourced from PubChem (CID 139439249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).