[amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride

C18H23ClN4O4 — CID 135404278

IUPAC[amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride
SMILESC#C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1.[Cl-]
InChIInChI=1S/C18H22N4O4.ClH/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20;/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24);1H/t13-;/m1./s1
InChIKeyJTZJXWLQRZUDFJ-BTQNPOSSSA-N
MW394.86 g/mol
LogP-4.06
Rot. Bonds9

About [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride

[amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride (PubChem CID 135404278) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride
PubChem CID135404278
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Name[amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride
SMILESC#C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1.[Cl-]
InChIInChI=1S/C18H22N4O4.ClH/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20;/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24);1H/t13-;/m1./s1
InChIKeyJTZJXWLQRZUDFJ-BTQNPOSSSA-N
XLogP-4.06
TPSA136.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 5-4.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 10455388
[amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride
CID 135479899
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 70061349
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate
CID 56696055
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride?
The IUPAC name of [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride (CID 135404278) is [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride is C#C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1.[Cl-].
What is the InChIKey of [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride?
The InChIKey is JTZJXWLQRZUDFJ-BTQNPOSSSA-N. The full InChI is InChI=1S/C18H22N4O4.ClH/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20;/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24);1H/t13-;/m1./s1.
What are the key properties of [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride?
[amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride has a molecular weight of 394.86 g/mol, XLogP of -4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride is sourced from PubChem (CID 135404278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).