benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate

C16H18N4O4 — CID 70392136

IUPACbenzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(=O)Cc1cnc[nH]1
InChIInChI=1S/C16H18N4O4/c1-11(15(22)20-14(21)7-13-8-17-10-18-13)19-16(23)24-9-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3,(H,17,18)(H,19,23)(H,20,21,22)/t11-/m0/s1
InChIKeyTUJGSKOOCXAIRL-NSHDSACASA-N
MW330.34 g/mol
LogP0.91
Rot. Bonds6

About benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 70392136) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID70392136
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namebenzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(=O)Cc1cnc[nH]1
InChIInChI=1S/C16H18N4O4/c1-11(15(22)20-14(21)7-13-8-17-10-18-13)19-16(23)24-9-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3,(H,17,18)(H,19,23)(H,20,21,22)/t11-/m0/s1
InChIKeyTUJGSKOOCXAIRL-NSHDSACASA-N
XLogP0.91
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[(2-pyridin-2-ylacetyl)amino]propan-2-yl]carbamate
CID 70392835
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
CID 102036199
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 170561260
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54208695

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate (CID 70392136) is benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(=O)Cc1cnc[nH]1.
What is the InChIKey of benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is TUJGSKOOCXAIRL-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11(15(22)20-14(21)7-13-8-17-10-18-13)19-16(23)24-9-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3,(H,17,18)(H,19,23)(H,20,21,22)/t11-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 330.34 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70392136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).