(2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid

C10H13NO5S — CID 93040370

IUPAC(2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid
SMILESCOC(=O)c1occc1CSC[C@@H](N)C(=O)O
InChIInChI=1S/C10H13NO5S/c1-15-10(14)8-6(2-3-16-8)4-17-5-7(11)9(12)13/h2-3,7H,4-5,11H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyQHGCFUMOICPFHY-SSDOTTSWSA-N
MW259.28 g/mol
LogP0.71
Rot. Bonds6

About (2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid (PubChem CID 93040370) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid
PubChem CID93040370
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name(2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid
SMILESCOC(=O)c1occc1CSC[C@@H](N)C(=O)O
InChIInChI=1S/C10H13NO5S/c1-15-10(14)8-6(2-3-16-8)4-17-5-7(11)9(12)13/h2-3,7H,4-5,11H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyQHGCFUMOICPFHY-SSDOTTSWSA-N
XLogP0.71
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate
CID 66224974
2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid
CID 43241570
(2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 70542602
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid
CID 43244839
methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305783
methyl 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305184
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 79143948
methyl 3-[[2-(hydrazinecarbonyl)furan-3-yl]methylsulfanyl]propanoate
CID 55213505
methyl 3-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-2-carboxylate
CID 43301854
methyl 3-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65315678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid (CID 93040370) is (2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid is COC(=O)c1occc1CSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is QHGCFUMOICPFHY-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-15-10(14)8-6(2-3-16-8)4-17-5-7(11)9(12)13/h2-3,7H,4-5,11H2,1H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 259.28 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 93040370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).