(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid

C9H17NO4S — CID 7018744

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid
SMILESCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10-6(5-15-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKeyWFDQTEFRLDDJAM-LURJTMIESA-N
MW235.30 g/mol
LogP1.33
Rot. Bonds4

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid (PubChem CID 7018744) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid
PubChem CID7018744
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid
SMILESCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10-6(5-15-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKeyWFDQTEFRLDDJAM-LURJTMIESA-N
XLogP1.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butoxycarbonylalanine
CID 85082
Boc-L-methionine
CID 89857
2-N-Boc-aminopropionic acid
CID 268471
N-(tert-Butyloxycarbonyl)-D-methionine
CID 111051
BOC-D-alanine
CID 637606
Methyl 2-(((tert-butoxy)carbonyl)amino)-3-sulfanylpropanoate
CID 4399784
Ethyl 2-[(tert-butoxycarbonyl)amino]-3-[(2-ethoxy-2-oxoethyl)sulfanyl]propanoate
CID 2765842
S-(acetamidomethyl)-N-(tert-butoxycarbonyl)-L-cysteine
CID 88223
N,N'-bis[tert-butoxycarbonyl]-L-cysteine
CID 98764
tert-butoxycarbonyl-L-methionine
CID 102827
(S)-2-((tert-butoxycarbonyl)amino)-4-(methylsulfonyl)butanoic acid
CID 7017894
(Boc-Cys-OH)2
CID 10961166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid (CID 7018744) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid is CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid?
The InChIKey is WFDQTEFRLDDJAM-LURJTMIESA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10-6(5-15-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 7018744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).