(2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid

C15H29NO4S — CID 172708815

IUPAC(2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid
SMILESCSC(C)(C)[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H29NO4S/c1-12(2,3)15(10(17)18,14(7,8)21-9)16-11(19)20-13(4,5)6/h1-9H3,(H,16,19)(H,17,18)/t15-/m1/s1
InChIKeyDYRVUUMGPVKQJI-OAHLLOKOSA-N
MW319.47 g/mol
LogP3.52
Rot. Bonds4

About (2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid

(2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid (PubChem CID 172708815) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is (2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid
PubChem CID172708815
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Name(2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid
SMILESCSC(C)(C)[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H29NO4S/c1-12(2,3)15(10(17)18,14(7,8)21-9)16-11(19)20-13(4,5)6/h1-9H3,(H,16,19)(H,17,18)/t15-/m1/s1
InChIKeyDYRVUUMGPVKQJI-OAHLLOKOSA-N
XLogP3.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 141352735
(2R)-2-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57066489
tert-butyl N-(3-cyanopentan-3-yl)carbamate
CID 47002795
tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate
CID 131125544
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
(2R)-4-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87361724
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 87242771
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7004985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid (CID 172708815) is (2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid is CSC(C)(C)[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid?
The InChIKey is DYRVUUMGPVKQJI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-12(2,3)15(10(17)18,14(7,8)21-9)16-11(19)20-13(4,5)6/h1-9H3,(H,16,19)(H,17,18)/t15-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid?
(2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid has a molecular weight of 319.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid is sourced from PubChem (CID 172708815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).