(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C15H27NO5 — CID 154154666

IUPAC(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](CC1CCCCC1)[C@](N)(O)C(=O)O
InChIInChI=1S/C15H27NO5/c1-14(2,3)21-12(17)11(15(16,20)13(18)19)9-10-7-5-4-6-8-10/h10-11,20H,4-9,16H2,1-3H3,(H,18,19)/t11-,15+/m1/s1
InChIKeyICSXIGADDPLYQI-ABAIWWIYSA-N
MW301.38 g/mol
LogP1.65
Rot. Bonds5

About (2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 154154666) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID154154666
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](CC1CCCCC1)[C@](N)(O)C(=O)O
InChIInChI=1S/C15H27NO5/c1-14(2,3)21-12(17)11(15(16,20)13(18)19)9-10-7-5-4-6-8-10/h10-11,20H,4-9,16H2,1-3H3,(H,18,19)/t11-,15+/m1/s1
InChIKeyICSXIGADDPLYQI-ABAIWWIYSA-N
XLogP1.65
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate
CID 67937284
methyl 2-(cyclohexylmethyl)-3-hydroxy-3-methylbutanoate
CID 164683725
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
tert-butyl hydrogen carbonate;ethylcycloheptane
CID 175418399
tert-butyl (E)-4-cyclohexyl-2-methylbut-2-enoate
CID 11053722
(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761
tert-butyl N-[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamate
CID 68715214
tert-butyl N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamate
CID 59382980

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 154154666) is (2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)[C@@H](CC1CCCCC1)[C@](N)(O)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is ICSXIGADDPLYQI-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-14(2,3)21-12(17)11(15(16,20)13(18)19)9-10-7-5-4-6-8-10/h10-11,20H,4-9,16H2,1-3H3,(H,18,19)/t11-,15+/m1/s1.
What are the key properties of (2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 301.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 154154666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).