(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate

C26H24N2O10S2 — CID 42605597

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
SMILESN[C@@H](CSSC[C@H](N)C(=O)OCc1cc(=O)oc2cc(O)ccc12)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C26H24N2O10S2/c27-19(25(33)35-9-13-5-23(31)37-21-7-15(29)1-3-17(13)21)11-39-40-12-20(28)26(34)36-10-14-6-24(32)38-22-8-16(30)2-4-18(14)22/h1-8,19-20,29-30H,9-12,27-28H2/t19-,20-/m0/s1
InChIKeyLOHSTNLYLYSPJL-PMACEKPBSA-N
MW588.62 g/mol
LogP2.13
Rot. Bonds11

About (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate

(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate (PubChem CID 42605597) has the molecular formula C26H24N2O10S2 and a molecular weight of 588.62 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
PubChem CID42605597
Molecular FormulaC26H24N2O10S2
Molecular Weight588.62 g/mol
Exact Mass588.09
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
SMILESN[C@@H](CSSC[C@H](N)C(=O)OCc1cc(=O)oc2cc(O)ccc12)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C26H24N2O10S2/c27-19(25(33)35-9-13-5-23(31)37-21-7-15(29)1-3-17(13)21)11-39-40-12-20(28)26(34)36-10-14-6-24(32)38-22-8-16(30)2-4-18(14)22/h1-8,19-20,29-30H,9-12,27-28H2/t19-,20-/m0/s1
InChIKeyLOHSTNLYLYSPJL-PMACEKPBSA-N
XLogP2.13
TPSA205.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate with MolForge

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 89151804
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60920978
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate (CID 42605597) is (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate is N[C@@H](CSSC[C@H](N)C(=O)OCc1cc(=O)oc2cc(O)ccc12)C(=O)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is LOHSTNLYLYSPJL-PMACEKPBSA-N. The full InChI is InChI=1S/C26H24N2O10S2/c27-19(25(33)35-9-13-5-23(31)37-21-7-15(29)1-3-17(13)21)11-39-40-12-20(28)26(34)36-10-14-6-24(32)38-22-8-16(30)2-4-18(14)22/h1-8,19-20,29-30H,9-12,27-28H2/t19-,20-/m0/s1.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 588.62 g/mol, XLogP of 2.13, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 42605597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).