propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate

C10H17NO3 — CID 102242625

IUPACpropyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)OCCC
InChIInChI=1S/C10H17NO3/c1-5-6-14-10(13)8(4)11-9(12)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,11,12)/t8-/m0/s1
InChIKeyLNALMWCZYULLHX-QMMMGPOBSA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds5

About propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate

propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate (PubChem CID 102242625) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
PubChem CID102242625
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namepropyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)OCCC
InChIInChI=1S/C10H17NO3/c1-5-6-14-10(13)8(4)11-9(12)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,11,12)/t8-/m0/s1
InChIKeyLNALMWCZYULLHX-QMMMGPOBSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
The IUPAC name of propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate (CID 102242625) is propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate.
What is the SMILES notation for propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
The canonical SMILES for propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate is C=C(C)C(=O)N[C@@H](C)C(=O)OCCC.
What is the InChIKey of propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
The InChIKey is LNALMWCZYULLHX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-6-14-10(13)8(4)11-9(12)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,11,12)/t8-/m0/s1.
What are the key properties of propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate?
propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-(2-methylprop-2-enoylamino)propanoate is sourced from PubChem (CID 102242625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).