tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid

C21H38N2O3S — CID 69361625

IUPACtert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid
SMILESCC(C)CCCC(C)NC[C@@H](O)[C@H](Cc1ccsc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H38N2O3S/c1-15(2)8-7-9-16(3)22-13-19(24)18(12-17-10-11-27-14-17)23(20(25)26)21(4,5)6/h10-11,14-16,18-19,22,24H,7-9,12-13H2,1-6H3,(H,25,26)/t16?,18-,19+/m0/s1
InChIKeyJPOJCRIMBFMJKB-NGFYBIIMSA-N
MW398.61 g/mol
LogP4.60
Rot. Bonds11

About tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid (PubChem CID 69361625) has the molecular formula C21H38N2O3S and a molecular weight of 398.61 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid
PubChem CID69361625
Molecular FormulaC21H38N2O3S
Molecular Weight398.61 g/mol
Exact Mass398.26
IUPAC Nametert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid
SMILESCC(C)CCCC(C)NC[C@@H](O)[C@H](Cc1ccsc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H38N2O3S/c1-15(2)8-7-9-16(3)22-13-19(24)18(12-17-10-11-27-14-17)23(20(25)26)21(4,5)6/h10-11,14-16,18-19,22,24H,7-9,12-13H2,1-6H3,(H,25,26)/t16?,18-,19+/m0/s1
InChIKeyJPOJCRIMBFMJKB-NGFYBIIMSA-N
XLogP4.60
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid (CID 69361625) is tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid is CC(C)CCCC(C)NC[C@@H](O)[C@H](Cc1ccsc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid?
The InChIKey is JPOJCRIMBFMJKB-NGFYBIIMSA-N. The full InChI is InChI=1S/C21H38N2O3S/c1-15(2)8-7-9-16(3)22-13-19(24)18(12-17-10-11-27-14-17)23(20(25)26)21(4,5)6/h10-11,14-16,18-19,22,24H,7-9,12-13H2,1-6H3,(H,25,26)/t16?,18-,19+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid has a molecular weight of 398.61 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-thiophen-3-ylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69361625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).