benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate

C21H21N3O4 — CID 7015073

IUPACbenzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H21N3O4/c25-20(27-13-16-7-3-1-4-8-16)19(11-18-12-22-15-23-18)24-21(26)28-14-17-9-5-2-6-10-17/h1-10,12,15,19H,11,13-14H2,(H,22,23)(H,24,26)/t19-/m0/s1
InChIKeyNSUWDHSSVSZBJZ-IBGZPJMESA-N
MW379.42 g/mol
LogP2.99
Rot. Bonds8

About benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate

benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 7015073) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID7015073
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namebenzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H21N3O4/c25-20(27-13-16-7-3-1-4-8-16)19(11-18-12-22-15-23-18)24-21(26)28-14-17-9-5-2-6-10-17/h1-10,12,15,19H,11,13-14H2,(H,22,23)(H,24,26)/t19-/m0/s1
InChIKeyNSUWDHSSVSZBJZ-IBGZPJMESA-N
XLogP2.99
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
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
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000546
benzyl N-[(2R)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000547
benzyl N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54208695
benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate
CID 24889491
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate
CID 53230949
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 26914668

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 7015073) is benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is NSUWDHSSVSZBJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20(27-13-16-7-3-1-4-8-16)19(11-18-12-22-15-23-18)24-21(26)28-14-17-9-5-2-6-10-17/h1-10,12,15,19H,11,13-14H2,(H,22,23)(H,24,26)/t19-/m0/s1.
What are the key properties of benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate?
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 379.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 7015073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).