methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate

C23H35NO3 — CID 155527640

IUPACmethyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12
InChIInChI=1S/C23H35NO3/c1-14(2)16-8-10-18-17(13-16)9-11-20-19(18)7-6-12-23(20,4)22(26)24-15(3)21(25)27-5/h9,13-15,18-20H,6-8,10-12H2,1-5H3,(H,24,26)/t15-,18-,19+,20+,23+/m0/s1
InChIKeyBGBGYLPMPLUZDK-JYJHHKIISA-N
MW373.54 g/mol
LogP4.41
Rot. Bonds4

About methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate

methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate (PubChem CID 155527640) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate
PubChem CID155527640
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Namemethyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12
InChIInChI=1S/C23H35NO3/c1-14(2)16-8-10-18-17(13-16)9-11-20-19(18)7-6-12-23(20,4)22(26)24-15(3)21(25)27-5/h9,13-15,18-20H,6-8,10-12H2,1-5H3,(H,24,26)/t15-,18-,19+,20+,23+/m0/s1
InChIKeyBGBGYLPMPLUZDK-JYJHHKIISA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate (CID 155527640) is methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@]1(C)CCC[C@H]2[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12.
What is the InChIKey of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate?
The InChIKey is BGBGYLPMPLUZDK-JYJHHKIISA-N. The full InChI is InChI=1S/C23H35NO3/c1-14(2)16-8-10-18-17(13-16)9-11-20-19(18)7-6-12-23(20,4)22(26)24-15(3)21(25)27-5/h9,13-15,18-20H,6-8,10-12H2,1-5H3,(H,24,26)/t15-,18-,19+,20+,23+/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate?
methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate has a molecular weight of 373.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]propanoate is sourced from PubChem (CID 155527640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).