benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate

C19H27NO3 — CID 70043914

IUPACbenzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate
SMILESNC=CC(O)[C@H](CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c20-12-11-18(21)17(13-15-7-3-1-4-8-15)19(22)23-14-16-9-5-2-6-10-16/h2,5-6,9-12,15,17-18,21H,1,3-4,7-8,13-14,20H2/t17-,18?/m0/s1
InChIKeyMNKKIFHQBMKEIY-ZENAZSQFSA-N
MW317.43 g/mol
LogP3.15
Rot. Bonds7

About benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate

benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate (PubChem CID 70043914) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate.

Molecular Properties

Compound Namebenzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate
PubChem CID70043914
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namebenzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate
SMILESNC=CC(O)[C@H](CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c20-12-11-18(21)17(13-15-7-3-1-4-8-15)19(22)23-14-16-9-5-2-6-10-16/h2,5-6,9-12,15,17-18,21H,1,3-4,7-8,13-14,20H2/t17-,18?/m0/s1
InChIKeyMNKKIFHQBMKEIY-ZENAZSQFSA-N
XLogP3.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
CID 139755556
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate
CID 175973508
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
CID 10155562
2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid
CID 70426751
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
benzyl 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]oxyacetate
CID 91156388

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate?
The IUPAC name of benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate (CID 70043914) is benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate.
What is the SMILES notation for benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate?
The canonical SMILES for benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate is NC=CC(O)[C@H](CC1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate?
The InChIKey is MNKKIFHQBMKEIY-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H27NO3/c20-12-11-18(21)17(13-15-7-3-1-4-8-15)19(22)23-14-16-9-5-2-6-10-16/h2,5-6,9-12,15,17-18,21H,1,3-4,7-8,13-14,20H2/t17-,18?/m0/s1.
What are the key properties of benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate?
benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate has a molecular weight of 317.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate is sourced from PubChem (CID 70043914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).