(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C11H21NO5 — CID 125180154

IUPAC(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C11H21NO5/c1-5-7(8(13)6-9(14)15)12-10(16)17-11(2,3)4/h7-8,13H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8+/m1/s1
InChIKeyIWWHBRNXYFGUTQ-SFYZADRCSA-N
MW247.29 g/mol
LogP1.13
Rot. Bonds5

About (3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 125180154) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID125180154
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C11H21NO5/c1-5-7(8(13)6-9(14)15)12-10(16)17-11(2,3)4/h7-8,13H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8+/m1/s1
InChIKeyIWWHBRNXYFGUTQ-SFYZADRCSA-N
XLogP1.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-(1-amino-2-hydroxy-1-oxopentan-3-yl)carbamate
CID 143352872
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
(3R,4S)-5-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118054348
tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
CID 11368909
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
(3R,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 18607786
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88704695
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 125180154) is (3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is IWWHBRNXYFGUTQ-SFYZADRCSA-N. The full InChI is InChI=1S/C11H21NO5/c1-5-7(8(13)6-9(14)15)12-10(16)17-11(2,3)4/h7-8,13H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 125180154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).