methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate

C13H22N2O4 — CID 15172412

IUPACmethyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C13H22N2O4/c1-9(2)8-11(15-10(3)16)13(18)14-7-5-6-12(17)19-4/h5-6,9,11H,7-8H2,1-4H3,(H,14,18)(H,15,16)/b6-5+/t11-/m0/s1
InChIKeyPKAPSDKJLGWEAT-QRGHLMKCSA-N
MW270.33 g/mol
LogP0.38
Rot. Bonds7

About methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate

methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate (PubChem CID 15172412) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate
PubChem CID15172412
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C13H22N2O4/c1-9(2)8-11(15-10(3)16)13(18)14-7-5-6-12(17)19-4/h5-6,9,11H,7-8H2,1-4H3,(H,14,18)(H,15,16)/b6-5+/t11-/m0/s1
InChIKeyPKAPSDKJLGWEAT-QRGHLMKCSA-N
XLogP0.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 44292602
methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 90675751
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-3-methylbutanoylamino)propanoic acid
CID 6475737
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylpentanoylamino)propanoic acid
CID 6475738
Leu-FMDP
CID 6475746
3-[2-(2-Amino-pentanoylamino)-2-carboxy-ethylcarbamoyl]-acrylic acid, methyl ester
CID 6479613
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 10448400
(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13875612
methyl (E)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate
CID 44267011
(2S)-2-[[(2R)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 44292534
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 44292769
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 44292796

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate (CID 15172412) is methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate?
The InChIKey is PKAPSDKJLGWEAT-QRGHLMKCSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9(2)8-11(15-10(3)16)13(18)14-7-5-6-12(17)19-4/h5-6,9,11H,7-8H2,1-4H3,(H,14,18)(H,15,16)/b6-5+/t11-/m0/s1.
What are the key properties of methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate?
methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]but-2-enoate is sourced from PubChem (CID 15172412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).