butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate

C12H19N3O3 — CID 18611379

IUPACbutan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
SMILESCCC(C)OC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
InChIInChI=1S/C12H19N3O3/c1-4-8(2)18-12(17)11(15-9(3)16)5-10-6-13-7-14-10/h6-8,11H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t8?,11-/m0/s1
InChIKeyNNKONWLHQFZRAM-LYNSQETBSA-N
MW253.30 g/mol
LogP0.80
Rot. Bonds6

About butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate

butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate (PubChem CID 18611379) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namebutan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
PubChem CID18611379
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namebutan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
SMILESCCC(C)OC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
InChIInChI=1S/C12H19N3O3/c1-4-8(2)18-12(17)11(15-9(3)16)5-10-6-13-7-14-10/h6-8,11H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t8?,11-/m0/s1
InChIKeyNNKONWLHQFZRAM-LYNSQETBSA-N
XLogP0.80
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate (CID 18611379) is butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate is CCC(C)OC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O.
What is the InChIKey of butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is NNKONWLHQFZRAM-LYNSQETBSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-8(2)18-12(17)11(15-9(3)16)5-10-6-13-7-14-10/h6-8,11H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t8?,11-/m0/s1.
What are the key properties of butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 253.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 18611379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).