(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid

C12H21NO4S — CID 141027506

IUPAC(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid
SMILESC[C@@H](CC=CS)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-8(6-5-7-18)9(10(14)15)13-11(16)17-12(2,3)4/h5,7-9,18H,6H2,1-4H3,(H,13,16)(H,14,15)/t8-,9-/m0/s1
InChIKeyFTNUZOIRKWDYOJ-IUCAKERBSA-N
MW275.37 g/mol
LogP2.43
Rot. Bonds5

About (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid

(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid (PubChem CID 141027506) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid
PubChem CID141027506
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid
SMILESC[C@@H](CC=CS)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-8(6-5-7-18)9(10(14)15)13-11(16)17-12(2,3)4/h5,7-9,18H,6H2,1-4H3,(H,13,16)(H,14,15)/t8-,9-/m0/s1
InChIKeyFTNUZOIRKWDYOJ-IUCAKERBSA-N
XLogP2.43
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid
CID 108864378
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
CID 167257962
3-(methoxyamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11322610

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid (CID 141027506) is (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid is C[C@@H](CC=CS)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid?
The InChIKey is FTNUZOIRKWDYOJ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-8(6-5-7-18)9(10(14)15)13-11(16)17-12(2,3)4/h5,7-9,18H,6H2,1-4H3,(H,13,16)(H,14,15)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid?
(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid has a molecular weight of 275.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid is sourced from PubChem (CID 141027506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).