2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate

C15H26N2O5 — CID 154980772

IUPAC2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)[C@@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-7-11(17-14(20)22-15(4,5)6)12(18)16-8-9-21-13(19)10(2)3/h11H,2,7-9H2,1,3-6H3,(H,16,18)(H,17,20)/t11-/m1/s1
InChIKeyPXTXKTTWPROZFV-LLVKDONJSA-N
MW314.38 g/mol
LogP1.53
Rot. Bonds7

About 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate

2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 154980772) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID154980772
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)[C@@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-7-11(17-14(20)22-15(4,5)6)12(18)16-8-9-21-13(19)10(2)3/h11H,2,7-9H2,1,3-6H3,(H,16,18)(H,17,20)/t11-/m1/s1
InChIKeyPXTXKTTWPROZFV-LLVKDONJSA-N
XLogP1.53
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671299
2-methylprop-2-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134855941
[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 164668955
[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 164668958
2-[({2-[(3-Oxobutanoyl)amino]ethoxy}carbonyl)amino]ethyl 2-methylprop-2-enoate
CID 91691178
methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate
CID 10492395
ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 14654678
2-(2-Acetamido-3-aminopropanoyl)oxyethyl 2-methylprop-2-enoate
CID 22558281
methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate
CID 53259140
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393367
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
2-[2-(2-Methylbutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 57895928

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate (CID 154980772) is 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)[C@@H](CC)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is PXTXKTTWPROZFV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-7-11(17-14(20)22-15(4,5)6)12(18)16-8-9-21-13(19)10(2)3/h11H,2,7-9H2,1,3-6H3,(H,16,18)(H,17,20)/t11-/m1/s1.
What are the key properties of 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate?
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 154980772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).