[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate

C13H21N3O6 — CID 118726795

IUPAC[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate
SMILESCCCC(N)C(=O)OC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)22-13(20)9(15)7-16-10(17)5-6-11(18)21-2/h5-6,8-9H,3-4,7,14-15H2,1-2H3,(H,16,17)/b6-5+/t8?,9-/m0/s1
InChIKeyUIRYEXFXYYEJGD-XKLADVBSSA-N
MW315.33 g/mol
LogP-1.64
Rot. Bonds8

About [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate

[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate (PubChem CID 118726795) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate
PubChem CID118726795
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate
SMILESCCCC(N)C(=O)OC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)22-13(20)9(15)7-16-10(17)5-6-11(18)21-2/h5-6,8-9H,3-4,7,14-15H2,1-2H3,(H,16,17)/b6-5+/t8?,9-/m0/s1
InChIKeyUIRYEXFXYYEJGD-XKLADVBSSA-N
XLogP-1.64
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 44603263
methyl 2-aminopentanoate
CID 533890
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 14878395
methyl (E)-4-[[(2S)-3-amino-2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 162669655
(2S)-2-[[(2S)-2-azaniumylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoate
CID 102515268
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73353204
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 73348639
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 54177846
methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate
CID 89434305
dimethyl (Z,6S)-6-aminohept-2-enedioate
CID 152821933

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate?
The IUPAC name of [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate (CID 118726795) is [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate.
What is the SMILES notation for [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate?
The canonical SMILES for [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate is CCCC(N)C(=O)OC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC.
What is the InChIKey of [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate?
The InChIKey is UIRYEXFXYYEJGD-XKLADVBSSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)22-13(20)9(15)7-16-10(17)5-6-11(18)21-2/h5-6,8-9H,3-4,7,14-15H2,1-2H3,(H,16,17)/b6-5+/t8?,9-/m0/s1.
What are the key properties of [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate?
[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate has a molecular weight of 315.33 g/mol, XLogP of -1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate is sourced from PubChem (CID 118726795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).