benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate

C20H30N2O4 — CID 10155562

IUPACbenzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
SMILESC[C@H](NC(=O)C(O)[C@H](N)CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O4/c1-14(20(25)26-13-16-10-6-3-7-11-16)22-19(24)18(23)17(21)12-15-8-4-2-5-9-15/h3,6-7,10-11,14-15,17-18,23H,2,4-5,8-9,12-13,21H2,1H3,(H,22,24)/t14-,17+,18?/m0/s1
InChIKeyPHISTBOOGVKVOJ-ZGRMHCKUSA-N
MW362.47 g/mol
LogP1.89
Rot. Bonds8

About benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate

benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate (PubChem CID 10155562) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
PubChem CID10155562
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namebenzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
SMILESC[C@H](NC(=O)C(O)[C@H](N)CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O4/c1-14(20(25)26-13-16-10-6-3-7-11-16)22-19(24)18(23)17(21)12-15-8-4-2-5-9-15/h3,6-7,10-11,14-15,17-18,23H,2,4-5,8-9,12-13,21H2,1H3,(H,22,24)/t14-,17+,18?/m0/s1
InChIKeyPHISTBOOGVKVOJ-ZGRMHCKUSA-N
XLogP1.89
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate with MolForge

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Related Compounds

benzyl 2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]oxyacetate
CID 91156388
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[2-oxo-2-(2-phenylethylamino)ethoxy]butanamide
CID 87998409
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
(3R)-3-amino-4-cyclohexyl-N-[1-(2-fluorophenyl)propan-2-yl]-2-hydroxybutanamide
CID 70064214
benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 54554752
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]propanoyl]amino]propanoate
CID 166156830
benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 70619405
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-(2-methylphenyl)butanamide
CID 70065939

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate (CID 10155562) is benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate is C[C@H](NC(=O)C(O)[C@H](N)CC1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate?
The InChIKey is PHISTBOOGVKVOJ-ZGRMHCKUSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-14(20(25)26-13-16-10-6-3-7-11-16)22-19(24)18(23)17(21)12-15-8-4-2-5-9-15/h3,6-7,10-11,14-15,17-18,23H,2,4-5,8-9,12-13,21H2,1H3,(H,22,24)/t14-,17+,18?/m0/s1.
What are the key properties of benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate?
benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate has a molecular weight of 362.47 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate is sourced from PubChem (CID 10155562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).