(2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid

C24H43NO5 — CID 155228486

IUPAC(2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid
SMILESCC1CC2CC(C1)CC(C)(C[C@@H](OC[C@@H](C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O)C2
InChIInChI=1S/C24H43NO5/c1-15-8-18-10-19(9-15)12-24(7,11-18)13-20(17(3)21(26)27)29-14-16(2)25-22(28)30-23(4,5)6/h15-20H,8-14H2,1-7H3,(H,25,28)(H,26,27)/t15?,16-,17-,18?,19?,20-,24?/m1/s1
InChIKeyXJVCXUVRCWIKEX-SDLZDIPUSA-N
MW425.61 g/mol
LogP5.25
Rot. Bonds8

About (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid

(2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid (PubChem CID 155228486) has the molecular formula C24H43NO5 and a molecular weight of 425.61 g/mol. Its IUPAC name is (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid
PubChem CID155228486
Molecular FormulaC24H43NO5
Molecular Weight425.61 g/mol
Exact Mass425.31
IUPAC Name(2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid
SMILESCC1CC2CC(C1)CC(C)(C[C@@H](OC[C@@H](C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O)C2
InChIInChI=1S/C24H43NO5/c1-15-8-18-10-19(9-15)12-24(7,11-18)13-20(17(3)21(26)27)29-14-16(2)25-22(28)30-23(4,5)6/h15-20H,8-14H2,1-7H3,(H,25,28)(H,26,27)/t15?,16-,17-,18?,19?,20-,24?/m1/s1
InChIKeyXJVCXUVRCWIKEX-SDLZDIPUSA-N
XLogP5.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate
CID 110315298
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170168089
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
(2S)-2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 129497624
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
tert-butyl N-(1-adamantylamino)carbamate
CID 57256539
tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
CID 160711202
2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22250556
tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
CID 177407603

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid?
The IUPAC name of (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid (CID 155228486) is (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid.
What is the SMILES notation for (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid?
The canonical SMILES for (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid is CC1CC2CC(C1)CC(C)(C[C@@H](OC[C@@H](C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O)C2.
What is the InChIKey of (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid?
The InChIKey is XJVCXUVRCWIKEX-SDLZDIPUSA-N. The full InChI is InChI=1S/C24H43NO5/c1-15-8-18-10-19(9-15)12-24(7,11-18)13-20(17(3)21(26)27)29-14-16(2)25-22(28)30-23(4,5)6/h15-20H,8-14H2,1-7H3,(H,25,28)(H,26,27)/t15?,16-,17-,18?,19?,20-,24?/m1/s1.
What are the key properties of (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid?
(2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid has a molecular weight of 425.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid is sourced from PubChem (CID 155228486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).