(2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid

C13H24N2O7S — CID 141108776

IUPAC(2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid
SMILESCCCCOC(=O)N(N[C@H](C(=O)OC)[C@@H](C)O)[C@@H](CS)C(=O)O
InChIInChI=1S/C13H24N2O7S/c1-4-5-6-22-13(20)15(9(7-23)11(17)18)14-10(8(2)16)12(19)21-3/h8-10,14,16,23H,4-7H2,1-3H3,(H,17,18)/t8-,9+,10+/m1/s1
InChIKeySOZBTPLCCZLNOK-UTLUCORTSA-N
MW352.41 g/mol
LogP0.04
Rot. Bonds10

About (2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid

(2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid (PubChem CID 141108776) has the molecular formula C13H24N2O7S and a molecular weight of 352.41 g/mol. Its IUPAC name is (2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid
PubChem CID141108776
Molecular FormulaC13H24N2O7S
Molecular Weight352.41 g/mol
Exact Mass352.13
IUPAC Name(2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid
SMILESCCCCOC(=O)N(N[C@H](C(=O)OC)[C@@H](C)O)[C@@H](CS)C(=O)O
InChIInChI=1S/C13H24N2O7S/c1-4-5-6-22-13(20)15(9(7-23)11(17)18)14-10(8(2)16)12(19)21-3/h8-10,14,16,23H,4-7H2,1-3H3,(H,17,18)/t8-,9+,10+/m1/s1
InChIKeySOZBTPLCCZLNOK-UTLUCORTSA-N
XLogP0.04
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-hydroxy-2-(pentoxycarbonylamino)butanoic acid
CID 86699907
2-[pentoxy(propyl)amino]-3-sulfanylpropanoic acid
CID 174695336
propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate
CID 87984973
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952
methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate
CID 87954026
1-O-butyl 3-O-methyl 2-aminopropanedioate
CID 54125098
methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
CID 169210967
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
methyl (2R,3R)-2-acetamido-3-hydroxybutanoate
CID 92981459

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid (CID 141108776) is (2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid is CCCCOC(=O)N(N[C@H](C(=O)OC)[C@@H](C)O)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid?
The InChIKey is SOZBTPLCCZLNOK-UTLUCORTSA-N. The full InChI is InChI=1S/C13H24N2O7S/c1-4-5-6-22-13(20)15(9(7-23)11(17)18)14-10(8(2)16)12(19)21-3/h8-10,14,16,23H,4-7H2,1-3H3,(H,17,18)/t8-,9+,10+/m1/s1.
What are the key properties of (2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid?
(2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid has a molecular weight of 352.41 g/mol, XLogP of 0.04, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[butoxycarbonyl-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 141108776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).