benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate

C23H38N2O4 — CID 57262050

IUPACbenzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H38N2O4/c1-16(2)21(23(28)29-15-18-11-7-4-8-12-18)25-14-20(26)22(27)19(24)13-17-9-5-3-6-10-17/h4,7-8,11-12,16-17,19-22,25-27H,3,5-6,9-10,13-15,24H2,1-2H3/t19-,20-,21?,22+/m0/s1
InChIKeyWPBVSWXUJOMDGX-XHCKQOELSA-N
MW406.57 g/mol
LogP2.36
Rot. Bonds11

About benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate

benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate (PubChem CID 57262050) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate
PubChem CID57262050
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Namebenzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H38N2O4/c1-16(2)21(23(28)29-15-18-11-7-4-8-12-18)25-14-20(26)22(27)19(24)13-17-9-5-3-6-10-17/h4,7-8,11-12,16-17,19-22,25-27H,3,5-6,9-10,13-15,24H2,1-2H3/t19-,20-,21?,22+/m0/s1
InChIKeyWPBVSWXUJOMDGX-XHCKQOELSA-N
XLogP2.36
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate (CID 57262050) is benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate is CC(C)C(NC[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate?
The InChIKey is WPBVSWXUJOMDGX-XHCKQOELSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-16(2)21(23(28)29-15-18-11-7-4-8-12-18)25-14-20(26)22(27)19(24)13-17-9-5-3-6-10-17/h4,7-8,11-12,16-17,19-22,25-27H,3,5-6,9-10,13-15,24H2,1-2H3/t19-,20-,21?,22+/m0/s1.
What are the key properties of benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate?
benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate has a molecular weight of 406.57 g/mol, XLogP of 2.36, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]amino]-3-methylbutanoate is sourced from PubChem (CID 57262050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).