tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate

C14H29NO3S — CID 102070017

IUPACtert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate
SMILESCCC[C@H](O)[C@H](CN[C@@H](C)C(=O)OC(C)(C)C)SC
InChIInChI=1S/C14H29NO3S/c1-7-8-11(16)12(19-6)9-15-10(2)13(17)18-14(3,4)5/h10-12,15-16H,7-9H2,1-6H3/t10-,11-,12-/m0/s1
InChIKeyFYTQPLSMDVYYEZ-SRVKXCTJSA-N
MW291.46 g/mol
LogP2.20
Rot. Bonds8

About tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate

tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate (PubChem CID 102070017) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate
PubChem CID102070017
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Nametert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate
SMILESCCC[C@H](O)[C@H](CN[C@@H](C)C(=O)OC(C)(C)C)SC
InChIInChI=1S/C14H29NO3S/c1-7-8-11(16)12(19-6)9-15-10(2)13(17)18-14(3,4)5/h10-12,15-16H,7-9H2,1-6H3/t10-,11-,12-/m0/s1
InChIKeyFYTQPLSMDVYYEZ-SRVKXCTJSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate 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

tert-butyl 2-(2-methylpropylamino)propanoate
CID 64688335
tert-butyl N-[(2S)-3-hydroxyhexan-2-yl]carbamate
CID 87514848
tert-butyl N-[(2S,3R)-3-hydroxyhexan-2-yl]carbamate
CID 88613419
tert-butyl 2-[[2-(methylamino)-2-oxoethyl]amino]propanoate
CID 64687542
tert-butyl 2-(2-methylpropylamino)pentanoate
CID 75458085
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl 2-(3-methylsulfanylpropylamino)propanoate
CID 64687943
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
tert-butyl 2-(2-aminoethylamino)propanoate
CID 66338502
tert-butyl 2-[(2-hydroxy-2-methylpropyl)amino]propanoate
CID 66337597
tert-butyl 2-(2,2,3-trimethylbutylamino)propanoate
CID 102670947
tert-butyl N-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propyl]carbamate
CID 106158535

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate (CID 102070017) is tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate is CCC[C@H](O)[C@H](CN[C@@H](C)C(=O)OC(C)(C)C)SC.
What is the InChIKey of tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate?
The InChIKey is FYTQPLSMDVYYEZ-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-7-8-11(16)12(19-6)9-15-10(2)13(17)18-14(3,4)5/h10-12,15-16H,7-9H2,1-6H3/t10-,11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate has a molecular weight of 291.46 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S,3S)-3-hydroxy-2-methylsulfanylhexyl]amino]propanoate is sourced from PubChem (CID 102070017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).