methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate

C10H17N3O4 — CID 88950850

IUPACmethyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCNC(=O)[C@H](C)N
InChIInChI=1S/C10H17N3O4/c1-7(11)10(16)13-6-5-12-8(14)3-4-9(15)17-2/h3-4,7H,5-6,11H2,1-2H3,(H,12,14)(H,13,16)/b4-3+/t7-/m0/s1
InChIKeyULNNPRKXOMWZPR-SDLBARTOSA-N
MW243.26 g/mol
LogP-1.70
Rot. Bonds6

About methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate

methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 88950850) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate
PubChem CID88950850
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Namemethyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCNC(=O)[C@H](C)N
InChIInChI=1S/C10H17N3O4/c1-7(11)10(16)13-6-5-12-8(14)3-4-9(15)17-2/h3-4,7H,5-6,11H2,1-2H3,(H,12,14)(H,13,16)/b4-3+/t7-/m0/s1
InChIKeyULNNPRKXOMWZPR-SDLBARTOSA-N
XLogP-1.70
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate 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
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-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479303
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate (CID 88950850) is methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCCNC(=O)[C@H](C)N.
What is the InChIKey of methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is ULNNPRKXOMWZPR-SDLBARTOSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-7(11)10(16)13-6-5-12-8(14)3-4-9(15)17-2/h3-4,7H,5-6,11H2,1-2H3,(H,12,14)(H,13,16)/b4-3+/t7-/m0/s1.
What are the key properties of methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate?
methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 243.26 g/mol, XLogP of -1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 88950850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).