ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate

C15H17N3O4 — CID 14420436

IUPACethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Oc1ccccc1
InChIInChI=1S/C15H17N3O4/c1-2-21-14(19)13(8-11-9-16-10-17-11)18-15(20)22-12-6-4-3-5-7-12/h3-7,9-10,13H,2,8H2,1H3,(H,16,17)(H,18,20)/t13-/m0/s1
InChIKeyMHEWBHJFXLYXGN-ZDUSSCGKSA-N
MW303.32 g/mol
LogP1.67
Rot. Bonds6

About ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate

ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate (PubChem CID 14420436) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate
PubChem CID14420436
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Oc1ccccc1
InChIInChI=1S/C15H17N3O4/c1-2-21-14(19)13(8-11-9-16-10-17-11)18-15(20)22-12-6-4-3-5-7-12/h3-7,9-10,13H,2,8H2,1H3,(H,16,17)(H,18,20)/t13-/m0/s1
InChIKeyMHEWBHJFXLYXGN-ZDUSSCGKSA-N
XLogP1.67
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175665144
benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate
CID 24889491
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864217
ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 99658003
ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid
CID 44602579
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate (CID 14420436) is ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate is CCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate?
The InChIKey is MHEWBHJFXLYXGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-2-21-14(19)13(8-11-9-16-10-17-11)18-15(20)22-12-6-4-3-5-7-12/h3-7,9-10,13H,2,8H2,1H3,(H,16,17)(H,18,20)/t13-/m0/s1.
What are the key properties of ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate?
ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate has a molecular weight of 303.32 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate is sourced from PubChem (CID 14420436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).