methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate

C28H33NO5 — CID 167191761

IUPACmethyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)cc2c(c1O)C1C=C(C)CCC1C(C)(C)O2
InChIInChI=1S/C28H33NO5/c1-16-11-12-20-19(13-16)24-22(34-28(20,3)4)14-17(2)23(25(24)30)26(31)29-21(27(32)33-5)15-18-9-7-6-8-10-18/h6-10,13-14,19-21,30H,11-12,15H2,1-5H3,(H,29,31)/t19?,20?,21-/m0/s1
InChIKeyLKCICJNDUKMJBW-CBNMVNINSA-N
MW463.57 g/mol
LogP4.83
Rot. Bonds5

About methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate (PubChem CID 167191761) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate
PubChem CID167191761
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Namemethyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)cc2c(c1O)C1C=C(C)CCC1C(C)(C)O2
InChIInChI=1S/C28H33NO5/c1-16-11-12-20-19(13-16)24-22(34-28(20,3)4)14-17(2)23(25(24)30)26(31)29-21(27(32)33-5)15-18-9-7-6-8-10-18/h6-10,13-14,19-21,30H,11-12,15H2,1-5H3,(H,29,31)/t19?,20?,21-/m0/s1
InChIKeyLKCICJNDUKMJBW-CBNMVNINSA-N
XLogP4.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate (CID 167191761) is methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)cc2c(c1O)C1C=C(C)CCC1C(C)(C)O2.
What is the InChIKey of methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is LKCICJNDUKMJBW-CBNMVNINSA-N. The full InChI is InChI=1S/C28H33NO5/c1-16-11-12-20-19(13-16)24-22(34-28(20,3)4)14-17(2)23(25(24)30)26(31)29-21(27(32)33-5)15-18-9-7-6-8-10-18/h6-10,13-14,19-21,30H,11-12,15H2,1-5H3,(H,29,31)/t19?,20?,21-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 463.57 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 167191761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).