(2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol

C28H65N5O8S — CID 158995917

IUPAC(2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol
SMILESCC(=O)CCCN(C)C(C)C.CC(C)NC(CO)CO.CC(C)NCCO.CC(C)N[C@H](C(=O)NS(C)(=O)=O)[C@@H](C)O
InChIInChI=1S/C9H19NO.C8H18N2O4S.C6H15NO2.C5H13NO/c1-8(2)10(4)7-5-6-9(3)11;1-5(2)9-7(6(3)11)8(12)10-15(4,13)14;1-5(2)7-6(3-8)4-9;1-5(2)6-3-4-7/h8H,5-7H2,1-4H3;5-7,9,11H,1-4H3,(H,10,12);5-9H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3/t;6-,7+;;/m.1../s1
InChIKeyJQSVBYXJANWJNA-HTUDXMJOSA-N
MW631.92 g/mol
LogP-0.18
Rot. Bonds17

About (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol

(2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol (PubChem CID 158995917) has the molecular formula C28H65N5O8S and a molecular weight of 631.92 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol
PubChem CID158995917
Molecular FormulaC28H65N5O8S
Molecular Weight631.92 g/mol
Exact Mass631.46
IUPAC Name(2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol
SMILESCC(=O)CCCN(C)C(C)C.CC(C)NC(CO)CO.CC(C)NCCO.CC(C)N[C@H](C(=O)NS(C)(=O)=O)[C@@H](C)O
InChIInChI=1S/C9H19NO.C8H18N2O4S.C6H15NO2.C5H13NO/c1-8(2)10(4)7-5-6-9(3)11;1-5(2)9-7(6(3)11)8(12)10-15(4,13)14;1-5(2)7-6(3-8)4-9;1-5(2)6-3-4-7/h8H,5-7H2,1-4H3;5-7,9,11H,1-4H3,(H,10,12);5-9H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3/t;6-,7+;;/m.1../s1
InChIKeyJQSVBYXJANWJNA-HTUDXMJOSA-N
XLogP-0.18
TPSA200.56 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.92
LogP ≤ 5-0.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide
CID 166894535
7-[methyl(propan-2-yl)amino]heptan-2-one
CID 166554593
1-[methyl-[3-[methyl(propan-2-yl)amino]propylsulfamoyl]amino]-3-(propan-2-ylamino)propane
CID 106095094
N'-[3-[methyl(propan-2-yl)amino]propyl]-N-[3-(propan-2-ylamino)propyl]butane-1,4-diamine
CID 138492017
N-carbamoyl-2-[3-[methyl(propan-2-yl)amino]propylamino]propanamide
CID 106045951
ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one
CID 155740570
N-[4-[methyl(propan-2-yl)amino]butyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106052801
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587
N,5-dimethyl-N-propan-2-ylhexan-1-amine;4-methyl-N-propan-2-ylpentan-1-amine
CID 159368359
N-(2-hydroxyethyl)-3-[methyl(propan-2-yl)amino]propanamide
CID 169177259
ethanesulfonic acid;2-(propan-2-ylamino)ethanol
CID 20512923
2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 159299967

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol?
The IUPAC name of (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol (CID 158995917) is (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol.
What is the SMILES notation for (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol?
The canonical SMILES for (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol is CC(=O)CCCN(C)C(C)C.CC(C)NC(CO)CO.CC(C)NCCO.CC(C)N[C@H](C(=O)NS(C)(=O)=O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol?
The InChIKey is JQSVBYXJANWJNA-HTUDXMJOSA-N. The full InChI is InChI=1S/C9H19NO.C8H18N2O4S.C6H15NO2.C5H13NO/c1-8(2)10(4)7-5-6-9(3)11;1-5(2)9-7(6(3)11)8(12)10-15(4,13)14;1-5(2)7-6(3-8)4-9;1-5(2)6-3-4-7/h8H,5-7H2,1-4H3;5-7,9,11H,1-4H3,(H,10,12);5-9H,3-4H2,1-2H3;5-7H,3-4H2,1-2H3/t;6-,7+;;/m.1../s1.
What are the key properties of (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol?
(2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol has a molecular weight of 631.92 g/mol, XLogP of -0.18, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide;5-[methyl(propan-2-yl)amino]pentan-2-one;2-(propan-2-ylamino)ethanol;2-(propan-2-ylamino)propane-1,3-diol is sourced from PubChem (CID 158995917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).