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

C10H18ClN3O4 — CID 118726793

IUPACmethyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N(C)C.Cl
InChIInChI=1S/C10H17N3O4.ClH/c1-13(2)10(16)7(11)6-12-8(14)4-5-9(15)17-3;/h4-5,7H,6,11H2,1-3H3,(H,12,14);1H/b5-4+;/t7-;/m0./s1
InChIKeyKMDRGRYEUUZEHX-NPNPHVFISA-N
MW279.72 g/mol
LogP-1.33
Rot. Bonds5

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

methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride (PubChem CID 118726793) has the molecular formula C10H18ClN3O4 and a molecular weight of 279.72 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
PubChem CID118726793
Molecular FormulaC10H18ClN3O4
Molecular Weight279.72 g/mol
Exact Mass279.10
IUPAC Namemethyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N(C)C.Cl
InChIInChI=1S/C10H17N3O4.ClH/c1-13(2)10(16)7(11)6-12-8(14)4-5-9(15)17-3;/h4-5,7H,6,11H2,1-3H3,(H,12,14);1H/b5-4+;/t7-;/m0./s1
InChIKeyKMDRGRYEUUZEHX-NPNPHVFISA-N
XLogP-1.33
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride with MolForge

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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
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
(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
CID 13875624
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
CID 14878419
(2R)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 44292461

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride (CID 118726793) is methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride is COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N(C)C.Cl.
What is the InChIKey of methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
The InChIKey is KMDRGRYEUUZEHX-NPNPHVFISA-N. The full InChI is InChI=1S/C10H17N3O4.ClH/c1-13(2)10(16)7(11)6-12-8(14)4-5-9(15)17-3;/h4-5,7H,6,11H2,1-3H3,(H,12,14);1H/b5-4+;/t7-;/m0./s1.
What are the key properties of methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride has a molecular weight of 279.72 g/mol, XLogP of -1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride is sourced from PubChem (CID 118726793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).