benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate

C19H24N4O5 — CID 24889491

IUPACbenzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCCOC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N4O5/c1-2-27-19(26)21-9-8-17(24)23-16(10-15-11-20-13-22-15)18(25)28-12-14-6-4-3-5-7-14/h3-7,11,13,16H,2,8-10,12H2,1H3,(H,20,22)(H,21,26)(H,23,24)/t16-/m1/s1
InChIKeyVTNVKILBCCGSJD-MRXNPFEDSA-N
MW388.42 g/mol
LogP1.32
Rot. Bonds10

About benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate

benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 24889491) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID24889491
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Namebenzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCCOC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N4O5/c1-2-27-19(26)21-9-8-17(24)23-16(10-15-11-20-13-22-15)18(25)28-12-14-6-4-3-5-7-14/h3-7,11,13,16H,2,8-10,12H2,1H3,(H,20,22)(H,21,26)(H,23,24)/t16-/m1/s1
InChIKeyVTNVKILBCCGSJD-MRXNPFEDSA-N
XLogP1.32
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid
CID 153324860
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
(2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid
CID 11613048
ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate
CID 14420436
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate
CID 53230949
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
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 benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate (CID 24889491) is benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate is CCOC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is VTNVKILBCCGSJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-2-27-19(26)21-9-8-17(24)23-16(10-15-11-20-13-22-15)18(25)28-12-14-6-4-3-5-7-14/h3-7,11,13,16H,2,8-10,12H2,1H3,(H,20,22)(H,21,26)(H,23,24)/t16-/m1/s1.
What are the key properties of benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate?
benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 388.42 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 24889491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).