methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

C29H37NO4 — CID 155541308

IUPACmethyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(C)CCC[C@@H]2c3ccc(C(C)C)cc3CC[C@H]21
InChIInChI=1S/C29H37NO4/c1-18(2)20-9-13-23-21(17-20)10-14-25-24(23)6-5-15-29(25,3)28(33)30-26(27(32)34-4)16-19-7-11-22(31)12-8-19/h7-9,11-13,17-18,24-26,31H,5-6,10,14-16H2,1-4H3,(H,30,33)/t24-,25-,26+,29-/m1/s1
InChIKeyROFWWQVDHFTGFF-NANFOGFDSA-N
MW463.62 g/mol
LogP5.25
Rot. Bonds6

About methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 155541308) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID155541308
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Namemethyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(C)CCC[C@@H]2c3ccc(C(C)C)cc3CC[C@H]21
InChIInChI=1S/C29H37NO4/c1-18(2)20-9-13-23-21(17-20)10-14-25-24(23)6-5-15-29(25,3)28(33)30-26(27(32)34-4)16-19-7-11-22(31)12-8-19/h7-9,11-13,17-18,24-26,31H,5-6,10,14-16H2,1-4H3,(H,30,33)/t24-,25-,26+,29-/m1/s1
InChIKeyROFWWQVDHFTGFF-NANFOGFDSA-N
XLogP5.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 155541308) is methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(C)CCC[C@@H]2c3ccc(C(C)C)cc3CC[C@H]21.
What is the InChIKey of methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is ROFWWQVDHFTGFF-NANFOGFDSA-N. The full InChI is InChI=1S/C29H37NO4/c1-18(2)20-9-13-23-21(17-20)10-14-25-24(23)6-5-15-29(25,3)28(33)30-26(27(32)34-4)16-19-7-11-22(31)12-8-19/h7-9,11-13,17-18,24-26,31H,5-6,10,14-16H2,1-4H3,(H,30,33)/t24-,25-,26+,29-/m1/s1.
What are the key properties of methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 463.62 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 155541308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).