tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C21H32ClNO4S — CID 25497639

IUPACtert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESC[C@H](OC(C)(C)C)[C@@H](NC(=O)[C@@H](C)Sc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32ClNO4S/c1-13(26-20(3,4)5)17(19(25)27-21(6,7)8)23-18(24)14(2)28-16-11-9-15(22)10-12-16/h9-14,17H,1-8H3,(H,23,24)/t13-,14+,17+/m0/s1
InChIKeyLNMFVVSPTMXWJC-JJRVBVJISA-N
MW430.01 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 25497639) has the molecular formula C21H32ClNO4S and a molecular weight of 430.01 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID25497639
Molecular FormulaC21H32ClNO4S
Molecular Weight430.01 g/mol
Exact Mass429.17
IUPAC Nametert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESC[C@H](OC(C)(C)C)[C@@H](NC(=O)[C@@H](C)Sc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32ClNO4S/c1-13(26-20(3,4)5)17(19(25)27-21(6,7)8)23-18(24)14(2)28-16-11-9-15(22)10-12-16/h9-14,17H,1-8H3,(H,23,24)/t13-,14+,17+/m0/s1
InChIKeyLNMFVVSPTMXWJC-JJRVBVJISA-N
XLogP4.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60701143
2-(4-chlorophenyl)sulfanyl-N-(2-methoxyethoxy)propanamide
CID 79676327
N-carbamoyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 4003837
tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086
tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate
CID 64688114
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 99130674
(2R)-2-(4-chlorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 883001
2-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
CID 62695742
2-(4-chlorophenyl)sulfanyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103801450
methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
CID 79392425
N-(2-aminophenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 43105108
tert-butyl N-[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-3-[[(2S,3R)-1-[[(1R)-1,2-diamino-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
CID 144791132

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 25497639) is tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is C[C@H](OC(C)(C)C)[C@@H](NC(=O)[C@@H](C)Sc1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is LNMFVVSPTMXWJC-JJRVBVJISA-N. The full InChI is InChI=1S/C21H32ClNO4S/c1-13(26-20(3,4)5)17(19(25)27-21(6,7)8)23-18(24)14(2)28-16-11-9-15(22)10-12-16/h9-14,17H,1-8H3,(H,23,24)/t13-,14+,17+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 430.01 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 25497639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).