(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate

C24H27NO6 — CID 8888752

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C24H27NO6/c1-13(25-23(29)24-9-14-4-15(10-24)6-16(5-14)11-24)22(28)30-12-17-7-21(27)31-20-8-18(26)2-3-19(17)20/h2-3,7-8,13-16,26H,4-6,9-12H2,1H3,(H,25,29)/t13-,14?,15?,16?,24?/m0/s1
InChIKeyNUYFFAFNRJVXLH-ZBNOLQPOSA-N
MW425.48 g/mol
LogP3.26
Rot. Bonds5

About (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate

(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888752) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888752
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C24H27NO6/c1-13(25-23(29)24-9-14-4-15(10-24)6-16(5-14)11-24)22(28)30-12-17-7-21(27)31-20-8-18(26)2-3-19(17)20/h2-3,7-8,13-16,26H,4-6,9-12H2,1H3,(H,25,29)/t13-,14?,15?,16?,24?/m0/s1
InChIKeyNUYFFAFNRJVXLH-ZBNOLQPOSA-N
XLogP3.26
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271046
(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
CID 7867041
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206
(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
(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
(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 (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888752) is (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is NUYFFAFNRJVXLH-ZBNOLQPOSA-N. The full InChI is InChI=1S/C24H27NO6/c1-13(25-23(29)24-9-14-4-15(10-24)6-16(5-14)11-24)22(28)30-12-17-7-21(27)31-20-8-18(26)2-3-19(17)20/h2-3,7-8,13-16,26H,4-6,9-12H2,1H3,(H,25,29)/t13-,14?,15?,16?,24?/m0/s1.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 425.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).