methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride

C8H14ClN3O4 — CID 118726790

IUPACmethyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(N)=O.Cl
InChIInChI=1S/C8H13N3O4.ClH/c1-15-7(13)3-2-6(12)11-4-5(9)8(10)14;/h2-3,5H,4,9H2,1H3,(H2,10,14)(H,11,12);1H/b3-2+;/t5-;/m0./s1
InChIKeyFGSHHTOPOZAAOM-XWEJTXOPSA-N
MW251.67 g/mol
LogP-1.93
Rot. Bonds5

About methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride

methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride (PubChem CID 118726790) has the molecular formula C8H14ClN3O4 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
PubChem CID118726790
Molecular FormulaC8H14ClN3O4
Molecular Weight251.67 g/mol
Exact Mass251.07
IUPAC Namemethyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(N)=O.Cl
InChIInChI=1S/C8H13N3O4.ClH/c1-15-7(13)3-2-6(12)11-4-5(9)8(10)14;/h2-3,5H,4,9H2,1H3,(H2,10,14)(H,11,12);1H/b3-2+;/t5-;/m0./s1
InChIKeyFGSHHTOPOZAAOM-XWEJTXOPSA-N
XLogP-1.93
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl (2E)-4-(((2S)-2-amino-2-carboxyethyl)amino)-4-oxo-2-butenoate
CID 6438678
N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoic acid
CID 25245025
2-amino-3-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 5882536
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-(2-aminoacetylamino)propanoic acid
CID 6475735
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-aminopropanoylamino)propanoic acid
CID 6475736
2-{3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-aminopropanoylamino}acetic acid
CID 6475743
FMDP-Ala
CID 6475744
2-amino-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479304
3-[2-(2-Amino-propionylamino)-2-carboxy-ethylcarbamoyl]-acrylic acid, methyl ester
CID 6479614
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479615
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 13875559
Glycyl-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}-L-alanine
CID 13875564

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride (CID 118726790) is methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride is COC(=O)/C=C/C(=O)NC[C@H](N)C(N)=O.Cl.
What is the InChIKey of methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
The InChIKey is FGSHHTOPOZAAOM-XWEJTXOPSA-N. The full InChI is InChI=1S/C8H13N3O4.ClH/c1-15-7(13)3-2-6(12)11-4-5(9)8(10)14;/h2-3,5H,4,9H2,1H3,(H2,10,14)(H,11,12);1H/b3-2+;/t5-;/m0./s1.
What are the key properties of methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride has a molecular weight of 251.67 g/mol, XLogP of -1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride is sourced from PubChem (CID 118726790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).